6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one

C15H20N4O — CID 136808573

IUPAC6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one
SMILESCC1CCCCC1Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C15H20N4O/c1-9-4-2-3-5-12(9)17-15-18-13-7-6-10(16)8-11(13)14(20)19-15/h6-9,12H,2-5,16H2,1H3,(H2,17,18,19,20)
InChIKeyVDOOZDBMORJROM-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.50
Rot. Bonds2

About 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one

6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one (PubChem CID 136808573) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one
PubChem CID136808573
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one
SMILESCC1CCCCC1Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C15H20N4O/c1-9-4-2-3-5-12(9)17-15-18-13-7-6-10(16)8-11(13)14(20)19-15/h6-9,12H,2-5,16H2,1H3,(H2,17,18,19,20)
InChIKeyVDOOZDBMORJROM-UHFFFAOYSA-N
XLogP2.50
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one (CID 136808573) is 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one is CC1CCCCC1Nc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one?
The InChIKey is VDOOZDBMORJROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-9-4-2-3-5-12(9)17-15-18-13-7-6-10(16)8-11(13)14(20)19-15/h6-9,12H,2-5,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one?
6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one has a molecular weight of 272.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2-methylcyclohexyl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136808573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).