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

C12H13N5O3S — CID 60869577

IUPAC3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CN(C)c2ncccn2)c1C(=O)O
InChIInChI=1S/C12H13N5O3S/c1-7-9(11(19)20)10(21-16-7)15-8(18)6-17(2)12-13-4-3-5-14-12/h3-5H,6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyJVDKSTBVLCHXJH-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.01
Rot. Bonds5

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

3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60869577) has the molecular formula C12H13N5O3S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID60869577
Molecular FormulaC12H13N5O3S
Molecular Weight307.33 g/mol
Exact Mass307.07
IUPAC Name3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CN(C)c2ncccn2)c1C(=O)O
InChIInChI=1S/C12H13N5O3S/c1-7-9(11(19)20)10(21-16-7)15-8(18)6-17(2)12-13-4-3-5-14-12/h3-5H,6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyJVDKSTBVLCHXJH-UHFFFAOYSA-N
XLogP1.01
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196341
[3-Methyl-5-(methylamino)-1,2-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27449481
5-(3-Imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869179
5-(1H-imidazole-5-carbonylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 65939541
Ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 79364319
N,3-dimethyl-4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-1,2-thiazol-5-amine
CID 79392407
3-Methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401986
5-[3-Imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402000
3-Methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79402067
5-(1-Imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402222
3-Methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79402452
5-[1H-imidazole-5-carbonyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402468

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid (CID 60869577) is 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CN(C)c2ncccn2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is JVDKSTBVLCHXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-9(11(19)20)10(21-16-7)15-8(18)6-17(2)12-13-4-3-5-14-12/h3-5H,6H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).