N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

C25H22FN5 — CID 165380741

IUPACN-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2cc(F)ccc21
InChIInChI=1S/C25H22FN5/c1-30(24-22-14-20(26)11-12-23(22)31(15-27)25(28)29-24)21-4-2-3-19(13-21)18-9-7-17(8-10-18)16-5-6-16/h2-4,7-16,27-28H,5-6H2,1H3/b27-15+,28-25+
InChIKeyXPMJTHAYVGNRAZ-HMFCGGGJSA-N
MW411.48 g/mol
LogP5.42
Rot. Bonds5

About N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (PubChem CID 165380741) has the molecular formula C25H22FN5 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
PubChem CID165380741
Molecular FormulaC25H22FN5
Molecular Weight411.48 g/mol
Exact Mass411.19
IUPAC NameN-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2cc(F)ccc21
InChIInChI=1S/C25H22FN5/c1-30(24-22-14-20(26)11-12-23(22)31(15-27)25(28)29-24)21-4-2-3-19(13-21)18-9-7-17(8-10-18)16-5-6-16/h2-4,7-16,27-28H,5-6H2,1H3/b27-15+,28-25+
InChIKeyXPMJTHAYVGNRAZ-HMFCGGGJSA-N
XLogP5.42
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.42
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 N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The IUPAC name of N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (CID 165380741) is N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.
What is the SMILES notation for N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The canonical SMILES for N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2cc(F)ccc21.
What is the InChIKey of N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The InChIKey is XPMJTHAYVGNRAZ-HMFCGGGJSA-N. The full InChI is InChI=1S/C25H22FN5/c1-30(24-22-14-20(26)11-12-23(22)31(15-27)25(28)29-24)21-4-2-3-19(13-21)18-9-7-17(8-10-18)16-5-6-16/h2-4,7-16,27-28H,5-6H2,1H3/b27-15+,28-25+.
What are the key properties of N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine has a molecular weight of 411.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is sourced from PubChem (CID 165380741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).