2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine

C22H20N6 — CID 156800502

IUPAC2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccccc3)c2)c2ccc(N)cc21
InChIInChI=1S/C22H20N6/c1-27(18-9-5-8-16(12-18)15-6-3-2-4-7-15)21-19-11-10-17(24)13-20(19)28(14-23)22(25)26-21/h2-14,23,25H,24H2,1H3/b23-14+,25-22+
InChIKeyPDUZFOMFPPXAPH-ROXBCHIJSA-N
MW368.44 g/mol
LogP3.99
Rot. Bonds4

About 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine

2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine (PubChem CID 156800502) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine.

Molecular Properties

Compound Name2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine
PubChem CID156800502
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccccc3)c2)c2ccc(N)cc21
InChIInChI=1S/C22H20N6/c1-27(18-9-5-8-16(12-18)15-6-3-2-4-7-15)21-19-11-10-17(24)13-20(19)28(14-23)22(25)26-21/h2-14,23,25H,24H2,1H3/b23-14+,25-22+
InChIKeyPDUZFOMFPPXAPH-ROXBCHIJSA-N
XLogP3.99
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine?
The IUPAC name of 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine (CID 156800502) is 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine.
What is the SMILES notation for 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine?
The canonical SMILES for 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccccc3)c2)c2ccc(N)cc21.
What is the InChIKey of 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine?
The InChIKey is PDUZFOMFPPXAPH-ROXBCHIJSA-N. The full InChI is InChI=1S/C22H20N6/c1-27(18-9-5-8-16(12-18)15-6-3-2-4-7-15)21-19-11-10-17(24)13-20(19)28(14-23)22(25)26-21/h2-14,23,25H,24H2,1H3/b23-14+,25-22+.
What are the key properties of 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine?
2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine has a molecular weight of 368.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-methanimidoyl-4-N-methyl-4-N-(3-phenylphenyl)quinazoline-4,7-diamine is sourced from PubChem (CID 156800502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).