2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one

C21H19N3O4 — CID 135887003

IUPAC2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCc1c(O)ccc2c(CN(C)Cc3nc4ccccc4c(=O)[nH]3)cc(=O)oc12
InChIInChI=1S/C21H19N3O4/c1-12-17(25)8-7-14-13(9-19(26)28-20(12)14)10-24(2)11-18-22-16-6-4-3-5-15(16)21(27)23-18/h3-9,25H,10-11H2,1-2H3,(H,22,23,27)
InChIKeyZAPJLACOPOYEHV-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.68
Rot. Bonds4

About 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one

2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135887003) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135887003
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCc1c(O)ccc2c(CN(C)Cc3nc4ccccc4c(=O)[nH]3)cc(=O)oc12
InChIInChI=1S/C21H19N3O4/c1-12-17(25)8-7-14-13(9-19(26)28-20(12)14)10-24(2)11-18-22-16-6-4-3-5-15(16)21(27)23-18/h3-9,25H,10-11H2,1-2H3,(H,22,23,27)
InChIKeyZAPJLACOPOYEHV-UHFFFAOYSA-N
XLogP2.68
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135809150
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135890821
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135891137
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 46551841
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-[(2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135687482

Frequently Asked Questions

What is the IUPAC name of 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one (CID 135887003) is 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one is Cc1c(O)ccc2c(CN(C)Cc3nc4ccccc4c(=O)[nH]3)cc(=O)oc12.
What is the InChIKey of 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is ZAPJLACOPOYEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-17(25)8-7-14-13(9-19(26)28-20(12)14)10-24(2)11-18-22-16-6-4-3-5-15(16)21(27)23-18/h3-9,25H,10-11H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 377.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135887003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).