2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid

C9H13N3O3S — CID 107554398

IUPAC2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid
SMILESCC(CNc1nccc(C(=O)O)n1)S(C)=O
InChIInChI=1S/C9H13N3O3S/c1-6(16(2)15)5-11-9-10-4-3-7(12-9)8(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyKZCZEIPCGRBXDH-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.35
Rot. Bonds5

About 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid

2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid (PubChem CID 107554398) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid
PubChem CID107554398
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid
SMILESCC(CNc1nccc(C(=O)O)n1)S(C)=O
InChIInChI=1S/C9H13N3O3S/c1-6(16(2)15)5-11-9-10-4-3-7(12-9)8(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyKZCZEIPCGRBXDH-UHFFFAOYSA-N
XLogP0.35
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
N-(2-methylsulfinylpropyl)pyrimidin-2-amine
CID 115764312
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107553892
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
CID 107554425
2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553513
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-[(2-fluoro-3-methylbut-2-enyl)amino]pyrimidine-4-carboxylic acid
CID 167956665
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid
CID 107554461
2-(2,2,3,3-tetrafluoropropylamino)pyrimidine-4-carboxylic acid
CID 106295661
2-(2,2-dimethylhydrazinyl)pyrimidine-4-carboxylic acid
CID 107554298

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid (CID 107554398) is 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid is CC(CNc1nccc(C(=O)O)n1)S(C)=O.
What is the InChIKey of 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid?
The InChIKey is KZCZEIPCGRBXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-6(16(2)15)5-11-9-10-4-3-7(12-9)8(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid?
2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).