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

C11H11ClN4O3S — CID 43350601

IUPAC4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ncc(Cl)n2C)c1C(=O)O
InChIInChI=1S/C11H11ClN4O3S/c1-5-8(10(17)18)9(15-11(19)14-5)20-4-7-13-3-6(12)16(7)2/h3H,4H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyWVMVCHOTYMFOCN-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.46
Rot. Bonds4

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

4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350601) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350601
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2ncc(Cl)n2C)c1C(=O)O
InChIInChI=1S/C11H11ClN4O3S/c1-5-8(10(17)18)9(15-11(19)14-5)20-4-7-13-3-6(12)16(7)2/h3H,4H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyWVMVCHOTYMFOCN-UHFFFAOYSA-N
XLogP1.46
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350601) is 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2ncc(Cl)n2C)c1C(=O)O.
What is the InChIKey of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is WVMVCHOTYMFOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-5-8(10(17)18)9(15-11(19)14-5)20-4-7-13-3-6(12)16(7)2/h3H,4H2,1-2H3,(H,17,18)(H,14,15,19).
What are the key properties of 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).