3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C14H14N4O3S — CID 119257368

IUPAC3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C14H14N4O3S/c1-14(13(20)21)3-6-18(8-14)12(19)9-7-22-11(17-9)10-15-4-2-5-16-10/h2,4-5,7H,3,6,8H2,1H3,(H,20,21)
InChIKeyPLZUVSZKQHHVSZ-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.54
Rot. Bonds3

About 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119257368) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119257368
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C14H14N4O3S/c1-14(13(20)21)3-6-18(8-14)12(19)9-7-22-11(17-9)10-15-4-2-5-16-10/h2,4-5,7H,3,6,8H2,1H3,(H,20,21)
InChIKeyPLZUVSZKQHHVSZ-UHFFFAOYSA-N
XLogP1.54
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)-2-oxoethyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 87025474
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
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 128995271
(8-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825103
(2-Pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155840424
(2-Pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155851334
Tert-butyl 3-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]butanoate
CID 53610913
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 119257368) is 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2csc(-c3ncccn3)n2)C1.
What is the InChIKey of 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PLZUVSZKQHHVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-14(13(20)21)3-6-18(8-14)12(19)9-7-22-11(17-9)10-15-4-2-5-16-10/h2,4-5,7H,3,6,8H2,1H3,(H,20,21).
What are the key properties of 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).