4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid

C13H14N2O2S — CID 55079363

IUPAC4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
SMILESCCCc1nc(Cc2cccs2)ncc1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-2-4-11-10(13(16)17)8-14-12(15-11)7-9-5-3-6-18-9/h3,5-6,8H,2,4,7H2,1H3,(H,16,17)
InChIKeyNSSMFGMXHAIPTQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.78
Rot. Bonds5

About 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid

4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 55079363) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
PubChem CID55079363
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
SMILESCCCc1nc(Cc2cccs2)ncc1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-2-4-11-10(13(16)17)8-14-12(15-11)7-9-5-3-6-18-9/h3,5-6,8H,2,4,7H2,1H3,(H,16,17)
InChIKeyNSSMFGMXHAIPTQ-UHFFFAOYSA-N
XLogP2.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 55086619
4-propyl-2-(pyridin-3-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551555
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
3-[4-chloro-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]propanoic acid
CID 117225466
2-(1-phenylcyclopropyl)-4-propylpyrimidine-5-carboxylic acid
CID 63080465
4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid
CID 91888329
5-bromo-N-methyl-6-propyl-2-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 66305557
2-butyl-4-ethylpyrimidine-5-carboxylic acid
CID 79412123
4-(methoxymethyl)-2-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxylic acid
CID 91905880
2-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 62502518
4-methyl-2-(thiophen-2-ylmethyl)pyrimidin-5-amine
CID 130483640

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid (CID 55079363) is 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid is CCCc1nc(Cc2cccs2)ncc1C(=O)O.
What is the InChIKey of 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is NSSMFGMXHAIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-4-11-10(13(16)17)8-14-12(15-11)7-9-5-3-6-18-9/h3,5-6,8H,2,4,7H2,1H3,(H,16,17).
What are the key properties of 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid?
4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 55079363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).