7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide

C25H23ClN6 — CID 165380634

IUPAC7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide
SMILES[H]/N=C(\N)n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C25H23ClN6/c1-31(23-21-12-11-19(26)14-22(21)32(24(27)28)25(29)30-23)20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H3,27,28)/b29-25+
InChIKeyJZUYHWDARZCCOY-XLVZBRSZSA-N
MW442.95 g/mol
LogP5.22
Rot. Bonds4

About 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide

7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide (PubChem CID 165380634) has the molecular formula C25H23ClN6 and a molecular weight of 442.95 g/mol. Its IUPAC name is 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide.

Molecular Properties

Compound Name7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide
PubChem CID165380634
Molecular FormulaC25H23ClN6
Molecular Weight442.95 g/mol
Exact Mass442.17
IUPAC Name7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide
SMILES[H]/N=C(\N)n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C25H23ClN6/c1-31(23-21-12-11-19(26)14-22(21)32(24(27)28)25(29)30-23)20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H3,27,28)/b29-25+
InChIKeyJZUYHWDARZCCOY-XLVZBRSZSA-N
XLogP5.22
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(benzylamino)-7-chloro-1-phenyl-quinazolin-2(1H)-one
CID 147655114
4-(Dimethylamino)-7-chloro-1-[3-(3-phenylpropyl)phenyl]hydroquinazolin-2-one
CID 147747487
Mat2A-IN-4
CID 153608993
7-Chloro-4-[methylbenzylamino]-1-phenylhydroquinazolin-2-one
CID 153609063
7-Chloro-1-(3-cyclopropylphenyl)-4-(methylamino)hydroquinazolin-2-one
CID 156514213
9-Chloro-6-(4-ethylphenyl)-2H,3H,4H,6H,7H-pyrimido[1,2-C]quinazoline
CID 6493353
N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
CID 142126587
N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
CID 142128203
7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 156557378
7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine
CID 156800700
8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800802
7-chloro-6-fluoro-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
CID 165380266

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide?
The IUPAC name of 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide (CID 165380634) is 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide.
What is the SMILES notation for 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide?
The canonical SMILES for 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide is [H]/N=C(\N)n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide?
The InChIKey is JZUYHWDARZCCOY-XLVZBRSZSA-N. The full InChI is InChI=1S/C25H23ClN6/c1-31(23-21-12-11-19(26)14-22(21)32(24(27)28)25(29)30-23)20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H3,27,28)/b29-25+.
What are the key properties of 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide?
7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide has a molecular weight of 442.95 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[3-(4-cyclopropylphenyl)-N-methylanilino]-2-iminoquinazoline-1-carboximidamide is sourced from PubChem (CID 165380634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).