ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C27H33N3O4 — CID 29111054

IUPACethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12
InChIInChI=1S/C27H33N3O4/c1-4-7-10-17-29-25(31)23(26(32)33-6-3)24(19-13-15-20(16-14-19)34-18-5-2)30-22-12-9-8-11-21(22)28-27(29)30/h8-9,11-16,23-24H,4-7,10,17-18H2,1-3H3/t23-,24-/m1/s1
InChIKeyYSEISVKWHOMFSO-DNQXCXABSA-N
MW463.58 g/mol
LogP5.13
Rot. Bonds10

About ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29111054) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29111054
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12
InChIInChI=1S/C27H33N3O4/c1-4-7-10-17-29-25(31)23(26(32)33-6-3)24(19-13-15-20(16-14-19)34-18-5-2)30-22-12-9-8-11-21(22)28-27(29)30/h8-9,11-16,23-24H,4-7,10,17-18H2,1-3H3/t23-,24-/m1/s1
InChIKeyYSEISVKWHOMFSO-DNQXCXABSA-N
XLogP5.13
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29111054) is ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OCCC)cc2)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is YSEISVKWHOMFSO-DNQXCXABSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-4-7-10-17-29-25(31)23(26(32)33-6-3)24(19-13-15-20(16-14-19)34-18-5-2)30-22-12-9-8-11-21(22)28-27(29)30/h8-9,11-16,23-24H,4-7,10,17-18H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29111054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).