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

C27H30ClFN4O3 — CID 137238864

IUPAC2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(=O)n1C(CC)c1ccccc1
InChIInChI=1S/C27H30ClFN4O3/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
InChIKeyIWDWCKWANCTNRN-UHFFFAOYSA-N
MW513.01 g/mol
LogP5.11
Rot. Bonds8

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

2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (PubChem CID 137238864) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
PubChem CID137238864
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Name2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(=O)n1C(CC)c1ccccc1
InChIInChI=1S/C27H30ClFN4O3/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
InChIKeyIWDWCKWANCTNRN-UHFFFAOYSA-N
XLogP5.11
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The IUPAC name of 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (CID 137238864) is 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is CCCCc1nc(O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(=O)n1C(CC)c1ccccc1.
What is the InChIKey of 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The InChIKey is IWDWCKWANCTNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/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-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one has a molecular weight of 513.01 g/mol, XLogP of 5.11, 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-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is sourced from PubChem (CID 137238864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).