(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C24H31N5O6S — CID 158687165

IUPAC(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCCCCc1nc(O)c(NS(=O)(=O)[C@@H](C)Cc2ncc(C)cn2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C24H31N5O6S/c1-6-7-11-20-27-23(30)21(24(31)29(20)22-17(34-4)9-8-10-18(22)35-5)28-36(32,33)16(3)12-19-25-13-15(2)14-26-19/h8-10,13-14,16,28,30H,6-7,11-12H2,1-5H3/t16-/m0/s1
InChIKeyIFWPWDCFRVZQRF-INIZCTEOSA-N
MW517.61 g/mol
LogP2.77
Rot. Bonds11

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

(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 158687165) has the molecular formula C24H31N5O6S and a molecular weight of 517.61 g/mol. Its IUPAC name is (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID158687165
Molecular FormulaC24H31N5O6S
Molecular Weight517.61 g/mol
Exact Mass517.20
IUPAC Name(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCCCCc1nc(O)c(NS(=O)(=O)[C@@H](C)Cc2ncc(C)cn2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C24H31N5O6S/c1-6-7-11-20-27-23(30)21(24(31)29(20)22-17(34-4)9-8-10-18(22)35-5)28-36(32,33)16(3)12-19-25-13-15(2)14-26-19/h8-10,13-14,16,28,30H,6-7,11-12H2,1-5H3/t16-/m0/s1
InChIKeyIFWPWDCFRVZQRF-INIZCTEOSA-N
XLogP2.77
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 159992897
(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
(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
CID 153206939
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen
CID 145191152
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-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 138698291
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541995
2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697874
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771383
methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
CID 138698370
2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane
CID 145323745
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701582

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 158687165) is (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CCCCc1nc(O)c(NS(=O)(=O)[C@@H](C)Cc2ncc(C)cn2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is IFWPWDCFRVZQRF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31N5O6S/c1-6-7-11-20-27-23(30)21(24(31)29(20)22-17(34-4)9-8-10-18(22)35-5)28-36(32,33)16(3)12-19-25-13-15(2)14-26-19/h8-10,13-14,16,28,30H,6-7,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 517.61 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 158687165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).