2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H12N4O5S — CID 120527049

IUPAC2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ncnc(OC)c1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H12N4O5S/c1-20-10-8(11(21-2)15-5-14-10)9(17)13-3-7-16-6(4-22-7)12(18)19/h4-5H,3H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyXXESKZQSJINQLW-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.58
Rot. Bonds6

About 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 120527049) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID120527049
Molecular FormulaC12H12N4O5S
Molecular Weight324.32 g/mol
Exact Mass324.05
IUPAC Name2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ncnc(OC)c1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H12N4O5S/c1-20-10-8(11(21-2)15-5-14-10)9(17)13-3-7-16-6(4-22-7)12(18)19/h4-5H,3H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyXXESKZQSJINQLW-UHFFFAOYSA-N
XLogP0.58
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(4-methoxythiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81126813
2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380743
2-[[(2-hydroxy-3-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381219
2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380836
2-[[(2-bromo-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380269
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
2-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245161
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579
2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244720
2-[[(2-propyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244787

Frequently Asked Questions

What is the IUPAC name of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 120527049) is 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is COc1ncnc(OC)c1C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XXESKZQSJINQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-20-10-8(11(21-2)15-5-14-10)9(17)13-3-7-16-6(4-22-7)12(18)19/h4-5H,3H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 324.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 120527049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).