1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H12N4O3S — CID 119353904

IUPAC1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnc(-c3ncccn3)s2)C1
InChIInChI=1S/C13H12N4O3S/c18-12(17-5-2-8(7-17)13(19)20)9-6-16-11(21-9)10-14-3-1-4-15-10/h1,3-4,6,8H,2,5,7H2,(H,19,20)
InChIKeyPNUUFBWKPZAKEO-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.15
Rot. Bonds3

About 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119353904) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119353904
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnc(-c3ncccn3)s2)C1
InChIInChI=1S/C13H12N4O3S/c18-12(17-5-2-8(7-17)13(19)20)9-6-16-11(21-9)10-14-3-1-4-15-10/h1,3-4,6,8H,2,5,7H2,(H,19,20)
InChIKeyPNUUFBWKPZAKEO-UHFFFAOYSA-N
XLogP1.15
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 43622195
3-Fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258123
3-Fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258799
(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950574
(3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950601
Ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 170755402
2-Pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170755727
(5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756185
5-Oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 50958296
5-Oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 50983600
3-Cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 71915559
2-(4-{[2-(Pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperazin-1-yl)pyrimidine
CID 74237939

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119353904) is 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cnc(-c3ncccn3)s2)C1.
What is the InChIKey of 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PNUUFBWKPZAKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-12(17-5-2-8(7-17)13(19)20)9-6-16-11(21-9)10-14-3-1-4-15-10/h1,3-4,6,8H,2,5,7H2,(H,19,20).
What are the key properties of 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).