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

C22H24N3O2+ — CID 135750902

IUPACmethyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)Cc2nc3c(oc4ccccc43)c(=O)[nH]2)cc1
InChIInChI=1S/C22H23N3O2/c1-14(2)16-10-8-15(9-11-16)12-25(3)13-19-23-20-17-6-4-5-7-18(17)27-21(20)22(26)24-19/h4-11,14H,12-13H2,1-3H3,(H,23,24,26)/p+1
InChIKeyCMCGDHRLGNHFFE-UHFFFAOYSA-O
MW362.45 g/mol
LogP3.01
Rot. Bonds5

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

methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 135750902) has the molecular formula C22H24N3O2+ and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID135750902
Molecular FormulaC22H24N3O2+
Molecular Weight362.45 g/mol
Exact Mass362.19
IUPAC Namemethyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)Cc2nc3c(oc4ccccc43)c(=O)[nH]2)cc1
InChIInChI=1S/C22H23N3O2/c1-14(2)16-10-8-15(9-11-16)12-25(3)13-19-23-20-17-6-4-5-7-18(17)27-21(20)22(26)24-19/h4-11,14H,12-13H2,1-3H3,(H,23,24,26)/p+1
InChIKeyCMCGDHRLGNHFFE-UHFFFAOYSA-O
XLogP3.01
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751061
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751465
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751805
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135739578
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
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751064
2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137315545
N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 136797487

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium (CID 135750902) is methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](C)Cc2nc3c(oc4ccccc43)c(=O)[nH]2)cc1.
What is the InChIKey of methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is CMCGDHRLGNHFFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O2/c1-14(2)16-10-8-15(9-11-16)12-25(3)13-19-23-20-17-6-4-5-7-18(17)27-21(20)22(26)24-19/h4-11,14H,12-13H2,1-3H3,(H,23,24,26)/p+1.
What are the key properties of methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 362.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 135750902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).