4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H14N4O3S — CID 62736950

IUPAC4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCn1ccnc1CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-3-16-5-4-13-8(16)6-20-10-9(11(17)18)7(2)14-12(19)15-10/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyPDGHRJKANBTZQN-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.29
Rot. Bonds5

About 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62736950) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62736950
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCn1ccnc1CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-3-16-5-4-13-8(16)6-20-10-9(11(17)18)7(2)14-12(19)15-10/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyPDGHRJKANBTZQN-UHFFFAOYSA-N
XLogP1.29
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 62736950) is 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCn1ccnc1CSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PDGHRJKANBTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-16-5-4-13-8(16)6-20-10-9(11(17)18)7(2)14-12(19)15-10/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19).
What are the key properties of 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62736950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).