2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C19H16ClN3O2 — CID 135751061

IUPAC2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESC[C@@H](NCc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O2/c1-11(12-6-8-13(20)9-7-12)21-10-16-22-17-14-4-2-3-5-15(14)25-18(17)19(24)23-16/h2-9,11,21H,10H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyNOYMHEUTHLBEAQ-LLVKDONJSA-N
MW353.81 g/mol
LogP4.17
Rot. Bonds4

About 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135751061) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135751061
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESC[C@@H](NCc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O2/c1-11(12-6-8-13(20)9-7-12)21-10-16-22-17-14-4-2-3-5-15(14)25-18(17)19(24)23-16/h2-9,11,21H,10H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyNOYMHEUTHLBEAQ-LLVKDONJSA-N
XLogP4.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 135750902
[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751805
2-[(1-adamantylamino)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734969
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135739578
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735077
2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751053

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135751061) is 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is C[C@@H](NCc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is NOYMHEUTHLBEAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-11(12-6-8-13(20)9-7-12)21-10-16-22-17-14-4-2-3-5-15(14)25-18(17)19(24)23-16/h2-9,11,21H,10H2,1H3,(H,22,23,24)/t11-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 353.81 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135751061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).