2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine

C21H18N6 — CID 156557085

IUPAC2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2cc(-c3ccncc3)ccc21
InChIInChI=1S/C21H18N6/c1-26(17-5-3-2-4-6-17)20-18-13-16(15-9-11-24-12-10-15)7-8-19(18)27(14-22)21(23)25-20/h2-14,22-23H,1H3/b22-14+,23-21+
InChIKeyRVTIQDSDMBXEGL-ROAQJCPQSA-N
MW354.42 g/mol
LogP3.80
Rot. Bonds4

About 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine

2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine (PubChem CID 156557085) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine.

Molecular Properties

Compound Name2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine
PubChem CID156557085
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2cc(-c3ccncc3)ccc21
InChIInChI=1S/C21H18N6/c1-26(17-5-3-2-4-6-17)20-18-13-16(15-9-11-24-12-10-15)7-8-19(18)27(14-22)21(23)25-20/h2-14,22-23H,1H3/b22-14+,23-21+
InChIKeyRVTIQDSDMBXEGL-ROAQJCPQSA-N
XLogP3.80
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine?
The IUPAC name of 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine (CID 156557085) is 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine.
What is the SMILES notation for 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine?
The canonical SMILES for 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2cc(-c3ccncc3)ccc21.
What is the InChIKey of 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine?
The InChIKey is RVTIQDSDMBXEGL-ROAQJCPQSA-N. The full InChI is InChI=1S/C21H18N6/c1-26(17-5-3-2-4-6-17)20-18-13-16(15-9-11-24-12-10-15)7-8-19(18)27(14-22)21(23)25-20/h2-14,22-23H,1H3/b22-14+,23-21+.
What are the key properties of 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine?
2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine has a molecular weight of 354.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine is sourced from PubChem (CID 156557085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).