ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C27H29N3O3 — CID 43854495

IUPACethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2C1C1CC=CCC1
InChIInChI=1S/C27H29N3O3/c1-2-33-26(32)23-24(20-13-7-4-8-14-20)30-22-16-10-9-15-21(22)28-27(30)29(25(23)31)18-17-19-11-5-3-6-12-19/h3-7,9-12,15-16,20,23-24H,2,8,13-14,17-18H2,1H3
InChIKeyPPMQZFZNKBJICO-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.70
Rot. Bonds6

About ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 43854495) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID43854495
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nameethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2C1C1CC=CCC1
InChIInChI=1S/C27H29N3O3/c1-2-33-26(32)23-24(20-13-7-4-8-14-20)30-22-16-10-9-15-21(22)28-27(30)29(25(23)31)18-17-19-11-5-3-6-12-19/h3-7,9-12,15-16,20,23-24H,2,8,13-14,17-18H2,1H3
InChIKeyPPMQZFZNKBJICO-UHFFFAOYSA-N
XLogP4.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
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 (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
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
ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854485
ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40920822
ethyl 4-(3-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854481
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989782
ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854440
ethyl (3R,4S)-1-(3-methylbutyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989790
ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854425
ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 43854495) is ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2C1C1CC=CCC1.
What is the InChIKey of ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is PPMQZFZNKBJICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-33-26(32)23-24(20-13-7-4-8-14-20)30-22-16-10-9-15-21(22)28-27(30)29(25(23)31)18-17-19-11-5-3-6-12-19/h3-7,9-12,15-16,20,23-24H,2,8,13-14,17-18H2,1H3.
What are the key properties of ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 43854495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).