ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4306564

Chemical ID:

4306564

Name [?]:

ethyl 4-(4-dimethylaminophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=O)NC1c2ccc(cc2)N(C)C)C

InChi [?]:

InChI=1/C16H21N3O3/c1-5-22-15(20)13-10(2)17-16(21)18-14(13)11-6-8-12(9-7-11)19(3)4/h6-9,14H,5H2,1-4H3,(H2,17,18,21)

InChi Info:

AuxInfo=1/1/N:1,22,20,21,2,14,18,15,17,7,13,16,6,12,4,9,8,11,19,5,10,3/E:(3,4)(6,7)(8,9)/rA:22cCCOCOCCNCONCCCCCCCNCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₃O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.4398
Area:	484.005
Solvation:	-2.66034
Coulombic:	-60.113

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	303.356
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.55
LogP (Chemaxon):	0.83

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