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

C19H18N3O2+ — CID 135734956

IUPAC(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H17N3O2/c1-12(13-7-3-2-4-8-13)20-11-16-21-17-14-9-5-6-10-15(14)24-18(17)19(23)22-16/h2-10,12,20H,11H2,1H3,(H,21,22,23)/p+1/t12-/m0/s1
InChIKeyLDEWEZFISCQZKT-LBPRGKRZSA-O
MW320.37 g/mol
LogP2.49
Rot. Bonds4

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

(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 135734956) has the molecular formula C19H18N3O2+ and a molecular weight of 320.37 g/mol. Its IUPAC name is (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
PubChem CID135734956
Molecular FormulaC19H18N3O2+
Molecular Weight320.37 g/mol
Exact Mass320.14
IUPAC Name(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H17N3O2/c1-12(13-7-3-2-4-8-13)20-11-16-21-17-14-9-5-6-10-15(14)24-18(17)19(23)22-16/h2-10,12,20H,11H2,1H3,(H,21,22,23)/p+1/t12-/m0/s1
InChIKeyLDEWEZFISCQZKT-LBPRGKRZSA-O
XLogP2.49
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751805
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751064
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135612861
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
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
[(1S)-1-naphthalen-1-ylethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809567
2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735087

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium (CID 135734956) is (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is LDEWEZFISCQZKT-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H17N3O2/c1-12(13-7-3-2-4-8-13)20-11-16-21-17-14-9-5-6-10-15(14)24-18(17)19(23)22-16/h2-10,12,20H,11H2,1H3,(H,21,22,23)/p+1/t12-/m0/s1.
What are the key properties of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 320.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 135734956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).