7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine

C18H15N5 — CID 165380547

IUPAC7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(C#C)cc21
InChIInChI=1S/C18H15N5/c1-3-13-9-10-15-16(11-13)23(12-19)18(20)21-17(15)22(2)14-7-5-4-6-8-14/h1,4-12,19-20H,2H3/b19-12+,20-18+
InChIKeyPUJRGGGBZAZORU-WMNPJARVSA-N
MW301.35 g/mol
LogP2.72
Rot. Bonds3

About 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine

7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine (PubChem CID 165380547) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine.

Molecular Properties

Compound Name7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
PubChem CID165380547
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(C#C)cc21
InChIInChI=1S/C18H15N5/c1-3-13-9-10-15-16(11-13)23(12-19)18(20)21-17(15)22(2)14-7-5-4-6-8-14/h1,4-12,19-20H,2H3/b19-12+,20-18+
InChIKeyPUJRGGGBZAZORU-WMNPJARVSA-N
XLogP2.72
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-imino-1-methanimidoyl-N-methyl-N-phenyl-7-(2-phenylethynyl)quinazolin-4-amine
CID 165380633
3-[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]prop-2-yn-1-ol
CID 165380711
2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine
CID 156557254
6-fluoro-2-imino-1-methanimidoyl-4-N,7-N,7-N-trimethyl-4-N-phenylquinazoline-4,7-diamine
CID 165380268
2-[[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]amino]ethanol
CID 156557084
2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine
CID 156800502
2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine
CID 156557085
2-imino-1-methanimidoyl-8-methoxy-N-methyl-N-phenylquinazolin-4-amine
CID 165380349
5-bromo-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
CID 156557082
7-chloro-2-imino-1-methanimidoyl-N-methyl-N-[3-(4-propan-2-ylphenyl)phenyl]quinazolin-4-amine
CID 165380685
7-bromo-N-[3-(4-tert-butylphenyl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380279
7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380695

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine?
The IUPAC name of 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine (CID 165380547) is 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine.
What is the SMILES notation for 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine?
The canonical SMILES for 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(C#C)cc21.
What is the InChIKey of 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine?
The InChIKey is PUJRGGGBZAZORU-WMNPJARVSA-N. The full InChI is InChI=1S/C18H15N5/c1-3-13-9-10-15-16(11-13)23(12-19)18(20)21-17(15)22(2)14-7-5-4-6-8-14/h1,4-12,19-20H,2H3/b19-12+,20-18+.
What are the key properties of 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine?
7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine has a molecular weight of 301.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine is sourced from PubChem (CID 165380547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).