7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine

C25H24ClN5 — CID 165380685

IUPAC7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)C)cc3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C25H24ClN5/c1-16(2)17-7-9-18(10-8-17)19-5-4-6-21(13-19)30(3)24-22-12-11-20(26)14-23(22)31(15-27)25(28)29-24/h4-16,27-28H,1-3H3/b27-15+,28-25+
InChIKeyGJWPKSYBHPRFEF-HMFCGGGJSA-N
MW429.96 g/mol
LogP6.18
Rot. Bonds5

About 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine

7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine (PubChem CID 165380685) has the molecular formula C25H24ClN5 and a molecular weight of 429.96 g/mol. Its IUPAC name is 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine
PubChem CID165380685
Molecular FormulaC25H24ClN5
Molecular Weight429.96 g/mol
Exact Mass429.17
IUPAC Name7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)C)cc3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C25H24ClN5/c1-16(2)17-7-9-18(10-8-17)19-5-4-6-21(13-19)30(3)24-22-12-11-20(26)14-23(22)31(15-27)25(28)29-24/h4-16,27-28H,1-3H3/b27-15+,28-25+
InChIKeyGJWPKSYBHPRFEF-HMFCGGGJSA-N
XLogP6.18
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.96
LogP ≤ 56.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine?
The IUPAC name of 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine (CID 165380685) is 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)C)cc3)c2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine?
The InChIKey is GJWPKSYBHPRFEF-HMFCGGGJSA-N. The full InChI is InChI=1S/C25H24ClN5/c1-16(2)17-7-9-18(10-8-17)19-5-4-6-21(13-19)30(3)24-22-12-11-20(26)14-23(22)31(15-27)25(28)29-24/h4-16,27-28H,1-3H3/b27-15+,28-25+.
What are the key properties of 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine?
7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine has a molecular weight of 429.96 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 165380685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).