9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid

C25H28N2O2S — CID 18987252

IUPAC9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid
SMILESO=C(O)CCCCCCCCSc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H28N2O2S/c28-23(29)17-11-3-1-2-4-12-18-30-25-26-19-22(20-13-7-5-8-14-20)24(27-25)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29)
InChIKeyUDWAHHRDFKYLMA-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.72
Rot. Bonds12

About 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid

9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid (PubChem CID 18987252) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid.

Molecular Properties

Compound Name9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid
PubChem CID18987252
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid
SMILESO=C(O)CCCCCCCCSc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H28N2O2S/c28-23(29)17-11-3-1-2-4-12-18-30-25-26-19-22(20-13-7-5-8-14-20)24(27-25)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29)
InChIKeyUDWAHHRDFKYLMA-UHFFFAOYSA-N
XLogP6.72
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid
CID 10949227
9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
CID 10250660
6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid
CID 23652772
7-[(4,5-diphenylpyrimidin-2-yl)amino]heptanoic acid;2,2,2-trifluoroacetic acid
CID 68581358
11-phenylsulfanylundecanoic acid
CID 4109674
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
4-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 13491147
7-(4,5-diphenyltriazol-2-yl)heptanoic acid
CID 71344331
9-(4,5-diphenylpyrazol-1-yl)nonanoic acid
CID 10452166
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
7-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-hydroxyheptanamide
CID 162394736

Frequently Asked Questions

What is the IUPAC name of 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid?
The IUPAC name of 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid (CID 18987252) is 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid.
What is the SMILES notation for 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid?
The canonical SMILES for 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid is O=C(O)CCCCCCCCSc1ncc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid?
The InChIKey is UDWAHHRDFKYLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c28-23(29)17-11-3-1-2-4-12-18-30-25-26-19-22(20-13-7-5-8-14-20)24(27-25)21-15-9-6-10-16-21/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,28,29).
What are the key properties of 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid?
9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid has a molecular weight of 420.58 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,5-diphenylpyrimidin-2-yl)sulfanylnonanoic acid is sourced from PubChem (CID 18987252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).