N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide

C34H38N4O5S — CID 155660863

IUPACN-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(NC(=O)CC4CC4)c3)cc2)c(=O)n1-c1c(CC)cccc1CC
InChIInChI=1S/C34H38N4O5S/c1-4-7-11-29-37-33(40)32(34(41)38(29)31-23(5-2)9-8-10-24(31)6-3)44(42,43)27-16-14-25(15-17-27)26-18-19-35-28(21-26)36-30(39)20-22-12-13-22/h8-10,14-19,21-22,40H,4-7,11-13,20H2,1-3H3,(H,35,36,39)
InChIKeyUSZHQFSJSXBGFR-UHFFFAOYSA-N
MW614.77 g/mol
LogP6.04
Rot. Bonds12

About N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide

N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide (PubChem CID 155660863) has the molecular formula C34H38N4O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide
PubChem CID155660863
Molecular FormulaC34H38N4O5S
Molecular Weight614.77 g/mol
Exact Mass614.26
IUPAC NameN-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(NC(=O)CC4CC4)c3)cc2)c(=O)n1-c1c(CC)cccc1CC
InChIInChI=1S/C34H38N4O5S/c1-4-7-11-29-37-33(40)32(34(41)38(29)31-23(5-2)9-8-10-24(31)6-3)44(42,43)27-16-14-25(15-17-27)26-18-19-35-28(21-26)36-30(39)20-22-12-13-22/h8-10,14-19,21-22,40H,4-7,11-13,20H2,1-3H3,(H,35,36,39)
InChIKeyUSZHQFSJSXBGFR-UHFFFAOYSA-N
XLogP6.04
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1R,2R)-2-(6-amino-3-pyridinyl)-N-[4-(benzenesulfonyl)phenyl]cyclopropane-1-carboxamide
CID 76329164
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-pyridin-2-ylpropanamide
CID 145979878
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-N-(4-fluoro-2-pyridinyl)-2-methylpropanamide
CID 145988123
US10508104, Example 471
CID 138697593
US10508104, Example 478
CID 138697650
US10508104, Example 102
CID 138697697
US10508104, Example 474
CID 138697800
US10508104, Example 487
CID 138697938
US10508104, Example 462
CID 138697940
US10508104, Example 209
CID 138698079
US10508104, Example 441
CID 138698136
US10508104, Example 206
CID 138698313

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide?
The IUPAC name of N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide (CID 155660863) is N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(NC(=O)CC4CC4)c3)cc2)c(=O)n1-c1c(CC)cccc1CC.
What is the InChIKey of N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide?
The InChIKey is USZHQFSJSXBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5S/c1-4-7-11-29-37-33(40)32(34(41)38(29)31-23(5-2)9-8-10-24(31)6-3)44(42,43)27-16-14-25(15-17-27)26-18-19-35-28(21-26)36-30(39)20-22-12-13-22/h8-10,14-19,21-22,40H,4-7,11-13,20H2,1-3H3,(H,35,36,39).
What are the key properties of N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide?
N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide has a molecular weight of 614.77 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide is sourced from PubChem (CID 155660863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).