ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate

C15H13ClN4O2S — CID 10337843

IUPACethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSc2nc3ccccc3[nH]2)nc1Cl
InChIInChI=1S/C15H13ClN4O2S/c1-2-22-14(21)9-7-17-12(20-13(9)16)8-23-15-18-10-5-3-4-6-11(10)19-15/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyFXDSQXJFUUCISI-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate

ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate (PubChem CID 10337843) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
PubChem CID10337843
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Nameethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSc2nc3ccccc3[nH]2)nc1Cl
InChIInChI=1S/C15H13ClN4O2S/c1-2-22-14(21)9-7-17-12(20-13(9)16)8-23-15-18-10-5-3-4-6-11(10)19-15/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyFXDSQXJFUUCISI-UHFFFAOYSA-N
XLogP3.48
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 114213761
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate
CID 139715649
ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
CID 63034322
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
[6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-chloro-2-pyridinyl]hydrazine
CID 62887222
ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
CID 102972384
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 3525067
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate (CID 10337843) is ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSc2nc3ccccc3[nH]2)nc1Cl.
What is the InChIKey of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate?
The InChIKey is FXDSQXJFUUCISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-2-22-14(21)9-7-17-12(20-13(9)16)8-23-15-18-10-5-3-4-6-11(10)19-15/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate?
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate has a molecular weight of 348.82 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 10337843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).