2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C20H17N3O4 — CID 135751387

IUPAC2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN(Cc1ccc2c(c1)OCO2)Cc1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C20H17N3O4/c1-23(9-12-6-7-15-16(8-12)26-11-25-15)10-17-21-18-13-4-2-3-5-14(13)27-19(18)20(24)22-17/h2-8H,9-11H2,1H3,(H,21,22,24)
InChIKeyFUMHTPUTWSYJHR-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.03
Rot. Bonds4

About 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135751387) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135751387
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN(Cc1ccc2c(c1)OCO2)Cc1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C20H17N3O4/c1-23(9-12-6-7-15-16(8-12)26-11-25-15)10-17-21-18-13-4-2-3-5-14(13)27-19(18)20(24)22-17/h2-8H,9-11H2,1H3,(H,21,22,24)
InChIKeyFUMHTPUTWSYJHR-UHFFFAOYSA-N
XLogP3.03
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135739578
2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735087
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735077
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 32682406
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 24607845
N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 136797487
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 50928924
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417635
methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 135750902
2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 135729642
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135751387) is 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CN(Cc1ccc2c(c1)OCO2)Cc1nc2c(oc3ccccc32)c(=O)[nH]1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is FUMHTPUTWSYJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-23(9-12-6-7-15-16(8-12)26-11-25-15)10-17-21-18-13-4-2-3-5-14(13)27-19(18)20(24)22-17/h2-8H,9-11H2,1H3,(H,21,22,24).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 363.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135751387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).