2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

C12H13N3O3S — CID 43514220

IUPAC2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cc(C)on2)n1
InChIInChI=1S/C12H13N3O3S/c1-6-4-9(15-18-6)5-19-11-10(12(16)17)7(2)13-8(3)14-11/h4H,5H2,1-3H3,(H,16,17)
InChIKeyGCIYUBBCOCLQCL-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.38
Rot. Bonds4

About 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 43514220) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID43514220
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cc(C)on2)n1
InChIInChI=1S/C12H13N3O3S/c1-6-4-9(15-18-6)5-19-11-10(12(16)17)7(2)13-8(3)14-11/h4H,5H2,1-3H3,(H,16,17)
InChIKeyGCIYUBBCOCLQCL-UHFFFAOYSA-N
XLogP2.38
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 107041016
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
4-[(5-bromothiophen-3-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514125
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 114847699
2,6-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81052352
4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514150
4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513936
2,4,6-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-5-carboxamide
CID 110865581
2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 63190869
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide
CID 38477184
1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
CID 112811827
phenacyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836264

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (CID 43514220) is 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2cc(C)on2)n1.
What is the InChIKey of 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is GCIYUBBCOCLQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-6-4-9(15-18-6)5-19-11-10(12(16)17)7(2)13-8(3)14-11/h4H,5H2,1-3H3,(H,16,17).
What are the key properties of 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).