2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C18H27N3O3 — CID 135894270

IUPAC2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)[C@@H](C)C(C)(C)C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C18H27N3O3/c1-11(18(2,3)4)21(5)10-16-19-13-9-15(24-7)14(23-6)8-12(13)17(22)20-16/h8-9,11H,10H2,1-7H3,(H,19,20,22)/t11-/m0/s1
InChIKeySYCBALKNVSSGBA-NSHDSACASA-N
MW333.43 g/mol
LogP2.81
Rot. Bonds5

About 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135894270) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135894270
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)[C@@H](C)C(C)(C)C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C18H27N3O3/c1-11(18(2,3)4)21(5)10-16-19-13-9-15(24-7)14(23-6)8-12(13)17(22)20-16/h8-9,11H,10H2,1-7H3,(H,19,20,22)/t11-/m0/s1
InChIKeySYCBALKNVSSGBA-NSHDSACASA-N
XLogP2.81
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
(2S)-2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-methylbutanamide
CID 137132828
2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135722483
2-[[ethyl(pyrimidin-2-yl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135697707
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 136919694
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[[furan-2-ylmethyl(methyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135809081
6,7-dimethoxy-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135722533
2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135848624
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-methylpentanamide;hydrochloride
CID 137132797

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135894270) is 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN(C)[C@@H](C)C(C)(C)C)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is SYCBALKNVSSGBA-NSHDSACASA-N. The full InChI is InChI=1S/C18H27N3O3/c1-11(18(2,3)4)21(5)10-16-19-13-9-15(24-7)14(23-6)8-12(13)17(22)20-16/h8-9,11H,10H2,1-7H3,(H,19,20,22)/t11-/m0/s1.
What are the key properties of 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 333.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135894270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).