2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one

C27H30F2N4O3 — CID 137370165

IUPAC2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c(=O)n1C(CC)c1ccccc1
InChIInChI=1S/C27H30F2N4O3/c1-3-5-11-22-31-25(34)23(27(36)33(22)21(4-2)17-9-7-6-8-10-17)26(35)32-13-12-18(16-32)24-20(29)14-19(28)15-30-24/h6-10,14-15,18,21,34H,3-5,11-13,16H2,1-2H3
InChIKeyNQJTYSNXVAXUEU-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.59
Rot. Bonds8

About 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one

2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (PubChem CID 137370165) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
PubChem CID137370165
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c(=O)n1C(CC)c1ccccc1
InChIInChI=1S/C27H30F2N4O3/c1-3-5-11-22-31-25(34)23(27(36)33(22)21(4-2)17-9-7-6-8-10-17)26(35)32-13-12-18(16-32)24-20(29)14-19(28)15-30-24/h6-10,14-15,18,21,34H,3-5,11-13,16H2,1-2H3
InChIKeyNQJTYSNXVAXUEU-UHFFFAOYSA-N
XLogP4.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137197952
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1R)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137238860
2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198073
3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 137197898
2-butyl-4-hydroxy-6-oxo-1-(1-phenylpropyl)pyrimidine-5-carboxylic acid
CID 137197869
6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one
CID 166720919
6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one
CID 129032171
3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one
CID 137197915
2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one
CID 137198146
2-butyl-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-(3-pyridin-2-ylpyrrolidine-1-carbonyl)pyrimidin-4-one
CID 137197871
5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 137314608
3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
CID 137198018

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The IUPAC name of 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (CID 137370165) is 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is CCCCc1nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c(=O)n1C(CC)c1ccccc1.
What is the InChIKey of 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The InChIKey is NQJTYSNXVAXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-3-5-11-22-31-25(34)23(27(36)33(22)21(4-2)17-9-7-6-8-10-17)26(35)32-13-12-18(16-32)24-20(29)14-19(28)15-30-24/h6-10,14-15,18,21,34H,3-5,11-13,16H2,1-2H3.
What are the key properties of 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one has a molecular weight of 496.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is sourced from PubChem (CID 137370165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).