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Chemical ID: 7188575

CCOC(=O)C[NH+]1C(c2cc(ccc2NC1c3ccccc3Cl)Br)c4ccccc4

Chemical ID:

7188575

Name [?]:

ethyl 2-[6-bromo-2-(2-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

SMILES [?]:

CCOC(=O)C[NH+]1C(c2cc(ccc2NC1c3ccccc3Cl)Br)c4ccccc4

InChi [?]:

InChI=1/C24H22BrClN2O2/c1-2-30-22(29)15-28-23(16-8-4-3-5-9-16)19-14-17(25)12-13-21(19)27-24(28)18-10-6-7-11-20(18)26/h3-14,23-24,27H,2,15H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,28,27,29,19,20,26,30,18,21,12,13,10,6,25,11,17,9,22,14,4,8,16,24,23,15,7,5,3/E:(4,5)(8,9)/rA:30cCCOCOCN+CCCCCCCNCCCCCCCClBrCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s7s15;s16;s17;d18;s19;d20;d17s21;s22;s11;s8;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃BrClN₂O₂₊
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	3

ZAP Information [?]

Total:	-12.376
Area:	608.191
Solvation:	-27.5808
Coulombic:	-1.33621

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	486.808
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.28
LogP (Chemaxon):	6.52

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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