2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid

C23H27ClN4O3 — CID 118631638

IUPAC2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid
SMILESCCCCCn1c(N2CCC[C@@H]2CC(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H27ClN4O3/c1-2-3-4-11-27-20(26-12-5-6-18(26)13-22(30)31)14-21(29)28-15-19(25-23(27)28)16-7-9-17(24)10-8-16/h7-10,14-15,18H,2-6,11-13H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyMSEXUWPSCFOQGQ-GOSISDBHSA-N
MW442.95 g/mol
LogP4.45
Rot. Bonds8

About 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid

2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid (PubChem CID 118631638) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid
PubChem CID118631638
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid
SMILESCCCCCn1c(N2CCC[C@@H]2CC(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H27ClN4O3/c1-2-3-4-11-27-20(26-12-5-6-18(26)13-22(30)31)14-21(29)28-15-19(25-23(27)28)16-7-9-17(24)10-8-16/h7-10,14-15,18H,2-6,11-13H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyMSEXUWPSCFOQGQ-GOSISDBHSA-N
XLogP4.45
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 118631678
(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 118631728
(2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide
CID 118631708
3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid
CID 118631680
1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde
CID 144691681
methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate
CID 118631692
2-(4-chlorophenyl)-7-(2,5-dimethylpyrrolidin-1-yl)-8-pentylimidazo[1,2-a]pyrimidin-5-one
CID 118631337
1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 118631706
(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide
CID 118631796
2-(4-chlorophenyl)-8-hexyl-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 118631137
2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid
CID 118631760
8-butyl-2-(4-chlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 118631129

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid (CID 118631638) is 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid is CCCCCn1c(N2CCC[C@@H]2CC(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid?
The InChIKey is MSEXUWPSCFOQGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-2-3-4-11-27-20(26-12-5-6-18(26)13-22(30)31)14-21(29)28-15-19(25-23(27)28)16-7-9-17(24)10-8-16/h7-10,14-15,18H,2-6,11-13H2,1H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid?
2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid has a molecular weight of 442.95 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 118631638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).