3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

C19H12ClN3O2S — CID 118908916

IUPAC3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(Cl)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccccc1
InChIInChI=1S/C19H12ClN3O2S/c20-17-15(10-21)16(13-6-2-1-3-7-13)22-19(23-17)26-11-12-5-4-8-14(9-12)18(24)25/h1-9H,11H2,(H,24,25)
InChIKeyULWQEEMXDUXRJR-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.66
Rot. Bonds5

About 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 118908916) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID118908916
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC Name3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(Cl)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccccc1
InChIInChI=1S/C19H12ClN3O2S/c20-17-15(10-21)16(13-6-2-1-3-7-13)22-19(23-17)26-11-12-5-4-8-14(9-12)18(24)25/h1-9H,11H2,(H,24,25)
InChIKeyULWQEEMXDUXRJR-UHFFFAOYSA-N
XLogP4.66
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 971004
3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
3-{[(4,6-Dimethyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 893891
3-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2222590
4-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2229506
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370
4-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid
CID 118724371
3-[[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2019603
3-[[4-(4-Chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2222589
4-[[4-(4-Chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2229505

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 118908916) is 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is N#Cc1c(Cl)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccccc1.
What is the InChIKey of 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is ULWQEEMXDUXRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c20-17-15(10-21)16(13-6-2-1-3-7-13)22-19(23-17)26-11-12-5-4-8-14(9-12)18(24)25/h1-9H,11H2,(H,24,25).
What are the key properties of 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 381.84 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 118908916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).