(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

C17H16N4O — CID 135896041

IUPAC(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C17H16N4O/c18-10-12-15(11-6-2-1-3-7-11)21-14-9-5-4-8-13(14)19-17(21)20-16(12)22/h1-2,4-5,8-9,11-12,15H,3,6-7H2,(H,19,20,22)/t11-,12+,15+/m1/s1
InChIKeyIZICIDBAFGBQMG-XUJVJEKNSA-N
MW292.34 g/mol
LogP3.03
Rot. Bonds1

About (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 135896041) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID135896041
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C17H16N4O/c18-10-12-15(11-6-2-1-3-7-11)21-14-9-5-4-8-13(14)19-17(21)20-16(12)22/h1-2,4-5,8-9,11-12,15H,3,6-7H2,(H,19,20,22)/t11-,12+,15+/m1/s1
InChIKeyIZICIDBAFGBQMG-XUJVJEKNSA-N
XLogP3.03
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-cyclohex-3-en-1-yl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317248
ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136848733
(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895825
4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135727250
(3R,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895994
(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896016
(3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896012
(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895988
4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317238
N-cyclopropyl-2-[(1R)-2-oxo-1,3-dihydroimidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 136677556
ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 99962473
ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854495

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 135896041) is (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1.
What is the InChIKey of (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is IZICIDBAFGBQMG-XUJVJEKNSA-N. The full InChI is InChI=1S/C17H16N4O/c18-10-12-15(11-6-2-1-3-7-11)21-14-9-5-4-8-13(14)19-17(21)20-16(12)22/h1-2,4-5,8-9,11-12,15H,3,6-7H2,(H,19,20,22)/t11-,12+,15+/m1/s1.
What are the key properties of (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 135896041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).