4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid

C13H14N4O2S — CID 83183839

IUPAC4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2nc(C)c(C)c(C)n2)ncc1C(=O)O
InChIInChI=1S/C13H14N4O2S/c1-6-7(2)15-13(16-8(6)3)20-12-14-5-10(11(18)19)9(4)17-12/h5H,1-4H3,(H,18,19)
InChIKeyUTOKCKJFRIWHKQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.35
Rot. Bonds3

About 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid

4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid (PubChem CID 83183839) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid
PubChem CID83183839
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2nc(C)c(C)c(C)n2)ncc1C(=O)O
InChIInChI=1S/C13H14N4O2S/c1-6-7(2)15-13(16-8(6)3)20-12-14-5-10(11(18)19)9(4)17-12/h5H,1-4H3,(H,18,19)
InChIKeyUTOKCKJFRIWHKQ-UHFFFAOYSA-N
XLogP2.35
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81238533
4-methyl-2-(2-methylfuran-3-yl)sulfanylpyrimidine-5-carboxylic acid
CID 107779278
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184611
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
CID 83184785
2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83183757
5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 65038907
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184002
5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65043411
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184183
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
4-methyl-2-methylsulfinylpyrimidine-5-carboxylic acid
CID 91303155

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid (CID 83183839) is 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid is Cc1nc(Sc2nc(C)c(C)c(C)n2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid?
The InChIKey is UTOKCKJFRIWHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-6-7(2)15-13(16-8(6)3)20-12-14-5-10(11(18)19)9(4)17-12/h5H,1-4H3,(H,18,19).
What are the key properties of 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid?
4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid has a molecular weight of 290.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83183839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).