[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

C21H22N3O2+ — CID 135751805

IUPAC[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESCC(C)[C@@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-13(2)18(14-8-4-3-5-9-14)22-12-17-23-19-15-10-6-7-11-16(15)26-20(19)21(25)24-17/h3-11,13,18,22H,12H2,1-2H3,(H,23,24,25)/p+1/t18-/m1/s1
InChIKeyIURNGNITQVFCSJ-GOSISDBHSA-O
MW348.43 g/mol
LogP3.13
Rot. Bonds5

About [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 135751805) has the molecular formula C21H22N3O2+ and a molecular weight of 348.43 g/mol. Its IUPAC name is [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
PubChem CID135751805
Molecular FormulaC21H22N3O2+
Molecular Weight348.43 g/mol
Exact Mass348.17
IUPAC Name[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
SMILESCC(C)[C@@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-13(2)18(14-8-4-3-5-9-14)22-12-17-23-19-15-10-6-7-11-16(15)26-20(19)21(25)24-17/h3-11,13,18,22H,12H2,1-2H3,(H,23,24,25)/p+1/t18-/m1/s1
InChIKeyIURNGNITQVFCSJ-GOSISDBHSA-O
XLogP3.13
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium with MolForge

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Related Compounds

(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751064
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751061
methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 135750902
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135612861
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
N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 136797487
2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735087
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium (CID 135751805) is [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium is CC(C)[C@@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is IURNGNITQVFCSJ-GOSISDBHSA-O. The full InChI is InChI=1S/C21H21N3O2/c1-13(2)18(14-8-4-3-5-9-14)22-12-17-23-19-15-10-6-7-11-16(15)26-20(19)21(25)24-17/h3-11,13,18,22H,12H2,1-2H3,(H,23,24,25)/p+1/t18-/m1/s1.
What are the key properties of [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium?
[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 348.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 135751805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).