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Chemical ID: 7438559

CCOC(=O)C1=C(NC(=O)NC1c2cc(ccc2C)C)CN3CCCCCC3

Chemical ID:

7438559

Name [?]:

ethyl 4-(azepan-1-ylmethyl)-6-(2,5-dimethylphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=O)NC1c2cc(ccc2C)C)CN3CCCCCC3

InChi [?]:

InChI=1/C22H31N3O3/c1-4-28-21(26)19-18(14-25-11-7-5-6-8-12-25)23-22(27)24-20(19)17-13-15(2)9-10-16(17)3/h9-10,13,20H,4-8,11-12,14H2,1-3H3,(H2,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,20,19,2,25,26,24,27,16,17,23,28,14,21,15,18,13,7,6,12,4,9,8,11,22,5,10,3/E:(5,6)(7,8)(11,12)/rA:28cCCOCOCCNCONCCCCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s18;s15;s7;s21;s22;s23;s24;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₁N₃O₃
All Atoms:	59
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	11.89
Area:	582.854
Solvation:	-2.68137
Coulombic:	-59.8613

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	385.5
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.96
LogP (Chemaxon):	2.25

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value