(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide

C25H31FN6O6S — CID 153206939

IUPAC(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
SMILESCCCCc1nc(O)c(NS(=O)(=O)[C@H]2CCCN(c3ncc(F)cn3)C2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C25H31FN6O6S/c1-4-5-11-20-29-23(33)21(24(34)32(20)22-18(37-2)9-6-10-19(22)38-3)30-39(35,36)17-8-7-12-31(15-17)25-27-13-16(26)14-28-25/h6,9-10,13-14,17,30,33H,4-5,7-8,11-12,15H2,1-3H3/t17-/m0/s1
InChIKeyWKZWUTYZQVUSKK-KRWDZBQOSA-N
MW562.62 g/mol
LogP2.64
Rot. Bonds10

About (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide

(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide (PubChem CID 153206939) has the molecular formula C25H31FN6O6S and a molecular weight of 562.62 g/mol. Its IUPAC name is (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
PubChem CID153206939
Molecular FormulaC25H31FN6O6S
Molecular Weight562.62 g/mol
Exact Mass562.20
IUPAC Name(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
SMILESCCCCc1nc(O)c(NS(=O)(=O)[C@H]2CCCN(c3ncc(F)cn3)C2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C25H31FN6O6S/c1-4-5-11-20-29-23(33)21(24(34)32(20)22-18(37-2)9-6-10-19(22)38-3)30-39(35,36)17-8-7-12-31(15-17)25-27-13-16(26)14-28-25/h6,9-10,13-14,17,30,33H,4-5,7-8,11-12,15H2,1-3H3/t17-/m0/s1
InChIKeyWKZWUTYZQVUSKK-KRWDZBQOSA-N
XLogP2.64
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(3R)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoro-2-pyridinyl)piperidine-3-sulfonamide;(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoro-2-pyridinyl)piperidine-3-sulfonamide;(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide;(2R)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
CID 158494716
(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 158687165
2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
CID 159056263
N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 159992897
N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 166691612
2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697868
2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine;2-[(3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
CID 158964497
2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697874
2-butyl-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-(3-pyridin-2-ylpyrrolidine-1-carbonyl)pyrimidin-4-one
CID 137197871
2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 138698291
2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
CID 138698370

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide?
The IUPAC name of (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide (CID 153206939) is (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide.
What is the SMILES notation for (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide?
The canonical SMILES for (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide is CCCCc1nc(O)c(NS(=O)(=O)[C@H]2CCCN(c3ncc(F)cn3)C2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide?
The InChIKey is WKZWUTYZQVUSKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31FN6O6S/c1-4-5-11-20-29-23(33)21(24(34)32(20)22-18(37-2)9-6-10-19(22)38-3)30-39(35,36)17-8-7-12-31(15-17)25-27-13-16(26)14-28-25/h6,9-10,13-14,17,30,33H,4-5,7-8,11-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide?
(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide has a molecular weight of 562.62 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide is sourced from PubChem (CID 153206939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).