1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C17H18N4O — CID 95607769

IUPAC1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCC[C@@H](CO)Nc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H18N4O/c1-3-12(10-22)19-16-8-11(2)13(9-18)17-20-14-6-4-5-7-15(14)21(16)17/h4-8,12,19,22H,3,10H2,1-2H3/t12-/m0/s1
InChIKeyBVXDUMNYCMLLSW-LBPRGKRZSA-N
MW294.36 g/mol
LogP2.85
Rot. Bonds4

About 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 95607769) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID95607769
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCC[C@@H](CO)Nc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H18N4O/c1-3-12(10-22)19-16-8-11(2)13(9-18)17-20-14-6-4-5-7-15(14)21(16)17/h4-8,12,19,22H,3,10H2,1-2H3/t12-/m0/s1
InChIKeyBVXDUMNYCMLLSW-LBPRGKRZSA-N
XLogP2.85
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 95607769) is 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CC[C@@H](CO)Nc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is BVXDUMNYCMLLSW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O/c1-3-12(10-22)19-16-8-11(2)13(9-18)17-20-14-6-4-5-7-15(14)21(16)17/h4-8,12,19,22H,3,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 95607769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).