N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide

C23H28FN5O6S — CID 166691612

IUPACN-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
SMILESCCCC(C)c1nc(O)c(NS(=O)(=O)CCc2ncc(F)cn2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C23H28FN5O6S/c1-5-7-14(2)21-27-22(30)19(28-36(32,33)11-10-18-25-12-15(24)13-26-18)23(31)29(21)20-16(34-3)8-6-9-17(20)35-4/h6,8-9,12-14,28,30H,5,7,10-11H2,1-4H3
InChIKeyISEHTDATHZNPFJ-UHFFFAOYSA-N
MW521.57 g/mol
LogP2.77
Rot. Bonds11

About N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide

N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide (PubChem CID 166691612) has the molecular formula C23H28FN5O6S and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
PubChem CID166691612
Molecular FormulaC23H28FN5O6S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC NameN-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
SMILESCCCC(C)c1nc(O)c(NS(=O)(=O)CCc2ncc(F)cn2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C23H28FN5O6S/c1-5-7-14(2)21-27-22(30)19(28-36(32,33)11-10-18-25-12-15(24)13-26-18)23(31)29(21)20-16(34-3)8-6-9-17(20)35-4/h6,8-9,12-14,28,30H,5,7,10-11H2,1-4H3
InChIKeyISEHTDATHZNPFJ-UHFFFAOYSA-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 ≤ 500521.57
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
N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 134541919
(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 158687165
(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
CID 153206939
(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
2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 126561669
N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 166691609
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542140
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
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771237
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543004
6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide
CID 122701624

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The IUPAC name of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide (CID 166691612) is N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The canonical SMILES for N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide is CCCC(C)c1nc(O)c(NS(=O)(=O)CCc2ncc(F)cn2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The InChIKey is ISEHTDATHZNPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O6S/c1-5-7-14(2)21-27-22(30)19(28-36(32,33)11-10-18-25-12-15(24)13-26-18)23(31)29(21)20-16(34-3)8-6-9-17(20)35-4/h6,8-9,12-14,28,30H,5,7,10-11H2,1-4H3.
What are the key properties of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide has a molecular weight of 521.57 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 N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 166691612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).