1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid

C12H14N4O3 — CID 136740886

IUPAC1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(=O)[nH]c(-n2cnc(C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O3/c1-12(2,3)8-4-9(17)15-11(14-8)16-5-7(10(18)19)13-6-16/h4-6H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyBQDOPFSSSYRVPW-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.95
Rot. Bonds2

About 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid

1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid (PubChem CID 136740886) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid
PubChem CID136740886
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(=O)[nH]c(-n2cnc(C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O3/c1-12(2,3)8-4-9(17)15-11(14-8)16-5-7(10(18)19)13-6-16/h4-6H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyBQDOPFSSSYRVPW-UHFFFAOYSA-N
XLogP0.95
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid
CID 136740827
4-tert-butyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135973612
1-(3,5-dimethylphenyl)imidazole-4-carboxylic acid
CID 62057706
2-[4-(aminomethyl)piperidin-1-yl]-4-tert-butyl-1H-pyrimidin-6-one
CID 136740890
1-(5,6-dimethylpyrazin-2-yl)imidazole-4-carboxylic acid
CID 114476938
1-(3,4-dimethylphenyl)imidazole-4-carboxylic acid
CID 23444996
1-(2-methylpyrimidin-4-yl)imidazole-4-carboxylic acid
CID 63343046
1-(5-chloro-6-oxo-1H-pyridazin-4-yl)imidazole-4-carboxylic acid
CID 95929054
1-(3,6-dimethylpyrazin-2-yl)imidazole-4-carboxylic acid
CID 65418211
1-(4-methylpyrimidin-2-yl)imidazole-4-carboxylic acid
CID 63343224
2-tert-butyl-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82271525
1-(2,6-dichlorophenyl)imidazole-4-carboxylic acid
CID 151593948

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid (CID 136740886) is 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid is CC(C)(C)c1cc(=O)[nH]c(-n2cnc(C(=O)O)c2)n1.
What is the InChIKey of 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid?
The InChIKey is BQDOPFSSSYRVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-12(2,3)8-4-9(17)15-11(14-8)16-5-7(10(18)19)13-6-16/h4-6H,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid?
1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 136740886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).