2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide

C31H28N4O5S — CID 138697513

IUPAC2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)cc2)c1=O
InChIInChI=1S/C31H28N4O5S/c1-2-26(22-7-5-6-20(16-22)18-32)35-27(17-19-10-11-19)34-30(37)28(31(35)38)41(39,40)23-14-12-21(13-15-23)24-8-3-4-9-25(24)29(33)36/h3-9,12-16,19,26,37H,2,10-11,17H2,1H3,(H2,33,36)/t26-/m0/s1
InChIKeyWJRKNLBYDVMLCU-SANMLTNESA-N
MW568.66 g/mol
LogP4.37
Rot. Bonds9

About 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide

2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide (PubChem CID 138697513) has the molecular formula C31H28N4O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide
PubChem CID138697513
Molecular FormulaC31H28N4O5S
Molecular Weight568.66 g/mol
Exact Mass568.18
IUPAC Name2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)cc2)c1=O
InChIInChI=1S/C31H28N4O5S/c1-2-26(22-7-5-6-20(16-22)18-32)35-27(17-19-10-11-19)34-30(37)28(31(35)38)41(39,40)23-14-12-21(13-15-23)24-8-3-4-9-25(24)29(33)36/h3-9,12-16,19,26,37H,2,10-11,17H2,1H3,(H2,33,36)/t26-/m0/s1
InChIKeyWJRKNLBYDVMLCU-SANMLTNESA-N
XLogP4.37
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide?
The IUPAC name of 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide (CID 138697513) is 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide is CC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)cc2)c1=O.
What is the InChIKey of 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide?
The InChIKey is WJRKNLBYDVMLCU-SANMLTNESA-N. The full InChI is InChI=1S/C31H28N4O5S/c1-2-26(22-7-5-6-20(16-22)18-32)35-27(17-19-10-11-19)34-30(37)28(31(35)38)41(39,40)23-14-12-21(13-15-23)24-8-3-4-9-25(24)29(33)36/h3-9,12-16,19,26,37H,2,10-11,17H2,1H3,(H2,33,36)/t26-/m0/s1.
What are the key properties of 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide?
2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide has a molecular weight of 568.66 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 138697513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).