5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid

C17H14N2O3S — CID 2237836

IUPAC5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C17H14N2O3S/c1-11-9-14(12-5-3-2-4-6-12)19-17(18-11)23-10-13-7-8-15(22-13)16(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyBGDDHMHJHBCPSA-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.04
Rot. Bonds5

About 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid

5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 2237836) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID2237836
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C17H14N2O3S/c1-11-9-14(12-5-3-2-4-6-12)19-17(18-11)23-10-13-7-8-15(22-13)16(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyBGDDHMHJHBCPSA-UHFFFAOYSA-N
XLogP4.04
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-furan-2-carboxylic acid
CID 654912
5-({[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}methyl)-2-furoic acid
CID 666743
Methyl 5-((quinazolin-4-ylthio)methyl)furan-2-carboxylate
CID 2607957
S-(4,6-dimethylpyrimidin-2-yl) 5-(2-phenylethynyl)furan-2-carbothioate
CID 168269364
5-[[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 2991365
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
CID 7218019
Ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8521947
5-[[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 1867760
5-[[4-[Cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 8104726
5-[[4-(4-Benzylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 45987709
5-[[4-Methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 45987720
5-[[4-[2-(3,4-Dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 46142843

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 2237836) is 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is BGDDHMHJHBCPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-9-14(12-5-3-2-4-6-12)19-17(18-11)23-10-13-7-8-15(22-13)16(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 326.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 2237836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).