2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one

C28H34FN3O5S — CID 138697834

IUPAC2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](CC)C1CCOCC1
InChIInChI=1S/C28H34FN3O5S/c1-4-6-7-24-31-27(33)25(28(34)32(24)23(5-2)20-13-16-37-17-14-20)38(35,36)21-10-8-19(9-11-21)22-12-15-30-26(29)18(22)3/h8-12,15,20,23,33H,4-7,13-14,16-17H2,1-3H3/t23-/m0/s1
InChIKeyUDBZSHKPCAWYNA-QHCPKHFHSA-N
MW543.66 g/mol
LogP5.01
Rot. Bonds9

About 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one

2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one (PubChem CID 138697834) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one
PubChem CID138697834
Molecular FormulaC28H34FN3O5S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC Name2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](CC)C1CCOCC1
InChIInChI=1S/C28H34FN3O5S/c1-4-6-7-24-31-27(33)25(28(34)32(24)23(5-2)20-13-16-37-17-14-20)38(35,36)21-10-8-19(9-11-21)22-12-15-30-26(29)18(22)3/h8-12,15,20,23,33H,4-7,13-14,16-17H2,1-3H3/t23-/m0/s1
InChIKeyUDBZSHKPCAWYNA-QHCPKHFHSA-N
XLogP5.01
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one (CID 138697834) is 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](CC)C1CCOCC1.
What is the InChIKey of 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one?
The InChIKey is UDBZSHKPCAWYNA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-4-6-7-24-31-27(33)25(28(34)32(24)23(5-2)20-13-16-37-17-14-20)38(35,36)21-10-8-19(9-11-21)22-12-15-30-26(29)18(22)3/h8-12,15,20,23,33H,4-7,13-14,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one?
2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one has a molecular weight of 543.66 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one is sourced from PubChem (CID 138697834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).