4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid

C11H14N2O2S — CID 165445009

IUPAC4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(CC2CCSC2)ncc1C(=O)O
InChIInChI=1S/C11H14N2O2S/c1-7-9(11(14)15)5-12-10(13-7)4-8-2-3-16-6-8/h5,8H,2-4,6H2,1H3,(H,14,15)
InChIKeyOLRICNLBCZMWDK-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.78
Rot. Bonds3

About 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid

4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 165445009) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid
PubChem CID165445009
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(CC2CCSC2)ncc1C(=O)O
InChIInChI=1S/C11H14N2O2S/c1-7-9(11(14)15)5-12-10(13-7)4-8-2-3-16-6-8/h5,8H,2-4,6H2,1H3,(H,14,15)
InChIKeyOLRICNLBCZMWDK-UHFFFAOYSA-N
XLogP1.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(thiolan-3-ylamino)pyrimidine-5-carboxylic acid
CID 103063365
2-(cyclopropylmethoxy)-4-methylpyrimidine-5-carboxylic acid
CID 23020305
2-(cyclobutyloxymethyl)-4-methylpyrimidine-5-carboxylic acid
CID 165448542
2-[(dimethylamino)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 79088609
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid
CID 107295139
2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809
4-methyl-2-[2-(methylamino)-2-oxoethyl]pyrimidine-5-carboxylic acid
CID 99975572
2-[2-(dimethylamino)-2-oxoethyl]-4-methylpyrimidine-5-carboxylic acid
CID 99975576
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115090159
4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid
CID 83181937
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid (CID 165445009) is 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid is Cc1nc(CC2CCSC2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is OLRICNLBCZMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7-9(11(14)15)5-12-10(13-7)4-8-2-3-16-6-8/h5,8H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 165445009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).