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

C17H17N5O — CID 156557254

IUPAC2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C17H17N5O/c1-21(12-6-4-3-5-7-12)16-14-9-8-13(23-2)10-15(14)22(11-18)17(19)20-16/h3-11,18-19H,1-2H3/b18-11+,19-17+
InChIKeyVKINKDGYWHAAKD-HIIRIOHQSA-N
MW307.36 g/mol
LogP2.75
Rot. Bonds4

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

2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine (PubChem CID 156557254) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine.

Molecular Properties

Compound Name2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine
PubChem CID156557254
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C17H17N5O/c1-21(12-6-4-3-5-7-12)16-14-9-8-13(23-2)10-15(14)22(11-18)17(19)20-16/h3-11,18-19H,1-2H3/b18-11+,19-17+
InChIKeyVKINKDGYWHAAKD-HIIRIOHQSA-N
XLogP2.75
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.75
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-7-methoxy-N-methyl-N-phenylquinazolin-4-amine?
The IUPAC name of 2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine (CID 156557254) is 2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine.
What is the SMILES notation for 2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine?
The canonical SMILES for 2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2ccccc2)c2ccc(OC)cc21.
What is the InChIKey of 2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine?
The InChIKey is VKINKDGYWHAAKD-HIIRIOHQSA-N. The full InChI is InChI=1S/C17H17N5O/c1-21(12-6-4-3-5-7-12)16-14-9-8-13(23-2)10-15(14)22(11-18)17(19)20-16/h3-11,18-19H,1-2H3/b18-11+,19-17+.
What are the key properties of 2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine?
2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine has a molecular weight of 307.36 g/mol, XLogP of 2.75, 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-7-methoxy-N-methyl-N-phenylquinazolin-4-amine is sourced from PubChem (CID 156557254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).