2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid

C9H8N4O2S — CID 107554461

IUPAC2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCc2cncs2)n1
InChIInChI=1S/C9H8N4O2S/c14-8(15)7-1-2-11-9(13-7)12-4-6-3-10-5-16-6/h1-3,5H,4H2,(H,14,15)(H,11,12,13)
InChIKeyPNHLEKAORXAFFW-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.24
Rot. Bonds4

About 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid

2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid (PubChem CID 107554461) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid
PubChem CID107554461
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCc2cncs2)n1
InChIInChI=1S/C9H8N4O2S/c14-8(15)7-1-2-11-9(13-7)12-4-6-3-10-5-16-6/h1-3,5H,4H2,(H,14,15)(H,11,12,13)
InChIKeyPNHLEKAORXAFFW-UHFFFAOYSA-N
XLogP1.24
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
4-methoxy-N-(1,3-thiazol-5-ylmethyl)pyrimidin-2-amine
CID 104577405
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107554215
2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid
CID 167965167
2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553513
2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid
CID 107554398
5-(1,3-thiazol-5-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 113429061
2-[(2-fluoro-3-methylbut-2-enyl)amino]pyrimidine-4-carboxylic acid
CID 167956665
2-(2,2,3,3-tetrafluoropropylamino)pyrimidine-4-carboxylic acid
CID 106295661
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid
CID 107854803
2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
CID 107554425
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid (CID 107554461) is 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NCc2cncs2)n1.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is PNHLEKAORXAFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c14-8(15)7-1-2-11-9(13-7)12-4-6-3-10-5-16-6/h1-3,5H,4H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid?
2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 236.26 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).