4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

C13H14N4O3S — CID 119172987

IUPAC4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cnc(-c2ncccn2)s1
InChIInChI=1S/C13H14N4O3S/c1-17(7-2-4-10(18)19)13(20)9-8-16-12(21-9)11-14-5-3-6-15-11/h3,5-6,8H,2,4,7H2,1H3,(H,18,19)
InChIKeyDTEVMJAYUORWCQ-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.54
Rot. Bonds6

About 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (PubChem CID 119172987) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
PubChem CID119172987
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cnc(-c2ncccn2)s1
InChIInChI=1S/C13H14N4O3S/c1-17(7-2-4-10(18)19)13(20)9-8-16-12(21-9)11-14-5-3-6-15-11/h3,5-6,8H,2,4,7H2,1H3,(H,18,19)
InChIKeyDTEVMJAYUORWCQ-UHFFFAOYSA-N
XLogP1.54
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.54
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
2-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 53547436
2-ethyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47427175
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
N-(3-amino-2,2-difluoropropyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 120411136
(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950574
N-methyl-2-pyrimidin-2-yl-N-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-5-carboxamide
CID 154782020
2-[2-(dimethylamino)ethyl-[(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methyl]amino]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155952662
2-(4-Aminopyrimidin-2-yl)-1,3-thiazole-5-carboxamide
CID 67993021
2-amino-N-methyl-N-pyrimidin-4-yl-1,3-thiazole-5-carboxamide
CID 87534445
(4-Pyrimidin-2-ylpiperazin-1-yl)-(1,3-thiazol-5-yl)methanone
CID 110854969

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (CID 119172987) is 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1cnc(-c2ncccn2)s1.
What is the InChIKey of 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is DTEVMJAYUORWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-17(7-2-4-10(18)19)13(20)9-8-16-12(21-9)11-14-5-3-6-15-11/h3,5-6,8H,2,4,7H2,1H3,(H,18,19).
What are the key properties of 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119172987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).