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

C19H21N3O3 — CID 136848733

IUPACethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C19H21N3O3/c1-2-25-18(24)15-16(12-8-4-3-5-9-12)22-14-11-7-6-10-13(14)20-19(22)21-17(15)23/h3-4,6-7,10-12,15-16H,2,5,8-9H2,1H3,(H,20,21,23)/t12-,15+,16+/m1/s1
InChIKeyPTKLNYHPNVNHTK-KCXAZCMYSA-N
MW339.40 g/mol
LogP3.07
Rot. Bonds3

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

ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 136848733) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID136848733
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C19H21N3O3/c1-2-25-18(24)15-16(12-8-4-3-5-9-12)22-14-11-7-6-10-13(14)20-19(22)21-17(15)23/h3-4,6-7,10-12,15-16H,2,5,8-9H2,1H3,(H,20,21,23)/t12-,15+,16+/m1/s1
InChIKeyPTKLNYHPNVNHTK-KCXAZCMYSA-N
XLogP3.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 99962483
ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 99962480
(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896041
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-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934061
ethyl (3R,4R)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934062
ethyl (3R,4R)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823835
ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823869
ethyl (3R,4R)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823867
ethyl (3R,4R)-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895894

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of 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) is ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1.
What is the InChIKey of ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is PTKLNYHPNVNHTK-KCXAZCMYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-25-18(24)15-16(12-8-4-3-5-9-12)22-14-11-7-6-10-13(14)20-19(22)21-17(15)23/h3-4,6-7,10-12,15-16H,2,5,8-9H2,1H3,(H,20,21,23)/t12-,15+,16+/m1/s1.
What are the key properties of ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 136848733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).