2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid

C14H14N2O3S — CID 53214856

IUPAC2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
SMILESCOc1ccc(-c2nc(C)cc(SCC(=O)O)n2)cc1
InChIInChI=1S/C14H14N2O3S/c1-9-7-12(20-8-13(17)18)16-14(15-9)10-3-5-11(19-2)6-4-10/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyMGOPCJBBEYGAFT-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.64
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid

2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid (PubChem CID 53214856) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
PubChem CID53214856
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
SMILESCOc1ccc(-c2nc(C)cc(SCC(=O)O)n2)cc1
InChIInChI=1S/C14H14N2O3S/c1-9-7-12(20-8-13(17)18)16-14(15-9)10-3-5-11(19-2)6-4-10/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyMGOPCJBBEYGAFT-UHFFFAOYSA-N
XLogP2.64
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]sulfanylacetic acid
CID 82192317
N-(2-chlorophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365122
N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365163
2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanylacetic acid
CID 94077060
N-(2-chloro-3-pyridinyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365202
2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide
CID 100590819
2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid
CID 66285605
methyl 2-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxylate
CID 102184443
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid
CID 22299989
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 43935741
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726825

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid (CID 53214856) is 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid is COc1ccc(-c2nc(C)cc(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is MGOPCJBBEYGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9-7-12(20-8-13(17)18)16-14(15-9)10-3-5-11(19-2)6-4-10/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 290.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 53214856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).