2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one

C17H23N3O — CID 136786638

IUPAC2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one
SMILESCC1CCCC(CNCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C17H23N3O/c1-12-5-4-6-13(9-12)10-18-11-16-19-15-8-3-2-7-14(15)17(21)20-16/h2-3,7-8,12-13,18H,4-6,9-11H2,1H3,(H,19,20,21)
InChIKeyMQJBIKJJPFABCJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.84
Rot. Bonds4

About 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one

2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 136786638) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one
PubChem CID136786638
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one
SMILESCC1CCCC(CNCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C17H23N3O/c1-12-5-4-6-13(9-12)10-18-11-16-19-15-8-3-2-7-14(15)17(21)20-16/h2-3,7-8,12-13,18H,4-6,9-11H2,1H3,(H,19,20,21)
InChIKeyMQJBIKJJPFABCJ-UHFFFAOYSA-N
XLogP2.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-[(1S,3S)-3-methylcyclohexyl]oxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136710895
N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136710896
N-methyl-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136710894
2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one
CID 136762570
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one
CID 136818965
2-[(2-bicyclo[2.2.1]heptanylamino)methyl]-3H-quinazolin-4-one
CID 135996453
2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
CID 136991880
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 167985401
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135830018
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one (CID 136786638) is 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one is CC1CCCC(CNCc2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is MQJBIKJJPFABCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-5-4-6-13(9-12)10-18-11-16-19-15-8-3-2-7-14(15)17(21)20-16/h2-3,7-8,12-13,18H,4-6,9-11H2,1H3,(H,19,20,21).
What are the key properties of 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one?
2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 285.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136786638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).