ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20N4O3S — CID 7756174

IUPACethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1CC
InChIInChI=1S/C17H20N4O3S/c1-3-10-14(15(22)24-4-2)13(19-16(23)18-10)9-25-17-20-11-7-5-6-8-12(11)21-17/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)(H2,18,19,23)/t10-/m0/s1
InChIKeyKYZYPMDKDKVUIL-JTQLQIEISA-N
MW360.44 g/mol
LogP2.56
Rot. Bonds6

About ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7756174) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7756174
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1CC
InChIInChI=1S/C17H20N4O3S/c1-3-10-14(15(22)24-4-2)13(19-16(23)18-10)9-25-17-20-11-7-5-6-8-12(11)21-17/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)(H2,18,19,23)/t10-/m0/s1
InChIKeyKYZYPMDKDKVUIL-JTQLQIEISA-N
XLogP2.56
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42583771
ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8706672
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7837155
methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830302
ethyl 4-ethyl-2-oxo-6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18206280
ethyl (4S)-4-ethyl-6-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7818500
ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976517
ethyl 6-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24573831
ethyl (4S)-4-ethyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866791
ethyl (4R)-4-methyl-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30765982

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7756174) is ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KYZYPMDKDKVUIL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-10-14(15(22)24-4-2)13(19-16(23)18-10)9-25-17-20-11-7-5-6-8-12(11)21-17/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)(H2,18,19,23)/t10-/m0/s1.
What are the key properties of ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7756174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).