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

C12H12N4O3S — CID 119170775

IUPAC4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cnc(-c2ncccn2)s1
InChIInChI=1S/C12H12N4O3S/c17-9(18)3-1-4-15-11(19)8-7-16-12(20-8)10-13-5-2-6-14-10/h2,5-7H,1,3-4H2,(H,15,19)(H,17,18)
InChIKeyVDPPFQKQRZNJBS-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.19
Rot. Bonds6

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

4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (PubChem CID 119170775) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
PubChem CID119170775
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cnc(-c2ncccn2)s1
InChIInChI=1S/C12H12N4O3S/c17-9(18)3-1-4-15-11(19)8-7-16-12(20-8)10-13-5-2-6-14-10/h2,5-7H,1,3-4H2,(H,15,19)(H,17,18)
InChIKeyVDPPFQKQRZNJBS-UHFFFAOYSA-N
XLogP1.19
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 43622195
2-tert-butyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47886341
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
N-cyclopropyl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 117084678
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;dihydrochloride
CID 120411135
N-(3-amino-2,2-difluoropropyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 120411136
2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 120812261
(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950574
N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 167938587
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 117080545

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (CID 119170775) is 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1cnc(-c2ncccn2)s1.
What is the InChIKey of 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is VDPPFQKQRZNJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-9(18)3-1-4-15-11(19)8-7-16-12(20-8)10-13-5-2-6-14-10/h2,5-7H,1,3-4H2,(H,15,19)(H,17,18).
What are the key properties of 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).