2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid

C16H22N2O2S — CID 64748455

IUPAC2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SC2CCC(C)CC2)c1C(=O)O
InChIInChI=1S/C16H22N2O2S/c1-9-3-7-12(8-4-9)21-15-13(16(19)20)10(2)17-14(18-15)11-5-6-11/h9,11-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyHXNAFNTVJTTYPQ-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.03
Rot. Bonds4

About 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid

2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid (PubChem CID 64748455) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
PubChem CID64748455
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SC2CCC(C)CC2)c1C(=O)O
InChIInChI=1S/C16H22N2O2S/c1-9-3-7-12(8-4-9)21-15-13(16(19)20)10(2)17-14(18-15)11-5-6-11/h9,11-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyHXNAFNTVJTTYPQ-UHFFFAOYSA-N
XLogP4.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid (CID 64748455) is 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid is Cc1nc(C2CC2)nc(SC2CCC(C)CC2)c1C(=O)O.
What is the InChIKey of 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
The InChIKey is HXNAFNTVJTTYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-9-3-7-12(8-4-9)21-15-13(16(19)20)10(2)17-14(18-15)11-5-6-11/h9,11-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid has a molecular weight of 306.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-methyl-6-(4-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 64748455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).