5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid

C16H13N3O2S — CID 56864427

IUPAC5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2ccnc(-c3ccc(C(=O)O)s3)n2)c(C)n1
InChIInChI=1S/C16H13N3O2S/c1-9-3-4-11(10(2)18-9)12-7-8-17-15(19-12)13-5-6-14(22-13)16(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyIYNSWVOVIDOMKP-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.58
Rot. Bonds3

About 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid

5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid (PubChem CID 56864427) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid
PubChem CID56864427
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2ccnc(-c3ccc(C(=O)O)s3)n2)c(C)n1
InChIInChI=1S/C16H13N3O2S/c1-9-3-4-11(10(2)18-9)12-7-8-17-15(19-12)13-5-6-14(22-13)16(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyIYNSWVOVIDOMKP-UHFFFAOYSA-N
XLogP3.58
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid (CID 56864427) is 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid is Cc1ccc(-c2ccnc(-c3ccc(C(=O)O)s3)n2)c(C)n1.
What is the InChIKey of 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The InChIKey is IYNSWVOVIDOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-9-3-4-11(10(2)18-9)12-7-8-17-15(19-12)13-5-6-14(22-13)16(20)21/h3-8H,1-2H3,(H,20,21).
What are the key properties of 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid?
5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56864427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).