methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C16H15ClN4O3S — CID 60517582

IUPACmethyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCc2nc3cc(Cl)ccc3n2C)nc(=O)[nH]c1C
InChIInChI=1S/C16H15ClN4O3S/c1-8-13(15(22)24-3)14(20-16(23)18-8)25-7-12-19-10-6-9(17)4-5-11(10)21(12)2/h4-6H,7H2,1-3H3,(H,18,20,23)
InChIKeyQULFYWDTGUTCIG-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.70
Rot. Bonds4

About methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 60517582) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID60517582
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Namemethyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCc2nc3cc(Cl)ccc3n2C)nc(=O)[nH]c1C
InChIInChI=1S/C16H15ClN4O3S/c1-8-13(15(22)24-3)14(20-16(23)18-8)25-7-12-19-10-6-9(17)4-5-11(10)21(12)2/h4-6H,7H2,1-3H3,(H,18,20,23)
InChIKeyQULFYWDTGUTCIG-UHFFFAOYSA-N
XLogP2.70
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 60517582) is methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCc2nc3cc(Cl)ccc3n2C)nc(=O)[nH]c1C.
What is the InChIKey of methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is QULFYWDTGUTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-8-13(15(22)24-3)14(20-16(23)18-8)25-7-12-19-10-6-9(17)4-5-11(10)21(12)2/h4-6H,7H2,1-3H3,(H,18,20,23).
What are the key properties of methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 378.84 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 60517582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).