2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid

C15H16N2O3S — CID 107645539

IUPAC2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCSc1ccccc1-n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C15H16N2O3S/c1-9-11(8-14(18)19)10(2)17(15(20)16-9)12-6-4-5-7-13(12)21-3/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyHSAGVYYJBFMVEU-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.20
Rot. Bonds4

About 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid

2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 107645539) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid
PubChem CID107645539
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCSc1ccccc1-n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C15H16N2O3S/c1-9-11(8-14(18)19)10(2)17(15(20)16-9)12-6-4-5-7-13(12)21-3/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyHSAGVYYJBFMVEU-UHFFFAOYSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-chloro-5-methylphenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 107638325
2-[1-(5-bromo-2-methylphenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43806571
2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61477421
2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145217
2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43347467
2-[1-(2-bromo-4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 81279936
2-[1-(3-ethylpentan-3-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 65038994
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61410377
2-[2-(2-hydroxyphenyl)-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 137013046
2-(4,6-dimethyl-2-oxo-1-phenylpyrimidin-5-yl)propanoic acid
CID 62095350
2-[4,6-dimethyl-1-(1,2-oxazol-5-ylmethyl)-2-oxopyrimidin-5-yl]acetic acid
CID 114186633
2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
CID 107645544

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid (CID 107645539) is 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid is CSc1ccccc1-n1c(C)c(CC(=O)O)c(C)nc1=O.
What is the InChIKey of 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is HSAGVYYJBFMVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-11(8-14(18)19)10(2)17(15(20)16-9)12-6-4-5-7-13(12)21-3/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 107645539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).