2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one

C21H27N3O — CID 135799564

IUPAC2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O/c1-24(12-19-22-18-5-3-2-4-17(18)20(25)23-19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-13H2,1H3,(H,22,23,25)
InChIKeyVYXGUQZJBRZDOZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.57
Rot. Bonds4

About 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one

2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one (PubChem CID 135799564) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
PubChem CID135799564
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O/c1-24(12-19-22-18-5-3-2-4-17(18)20(25)23-19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-13H2,1H3,(H,22,23,25)
InChIKeyVYXGUQZJBRZDOZ-UHFFFAOYSA-N
XLogP3.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide
CID 135787435
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135811807
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135890821
3-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172658989
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135891137
2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135914752
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594

Frequently Asked Questions

What is the IUPAC name of 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one (CID 135799564) is 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one is CN(Cc1nc2ccccc2c(=O)[nH]1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one?
The InChIKey is VYXGUQZJBRZDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-24(12-19-22-18-5-3-2-4-17(18)20(25)23-19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-13H2,1H3,(H,22,23,25).
What are the key properties of 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one?
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one has a molecular weight of 337.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135799564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).