methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H22N4O3S — CID 40830302

IUPACmethyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H22N4O3S/c1-12-8-9-13(2)14(10-12)19-18(20(27)29-3)17(23-21(28)26-19)11-30-22-24-15-6-4-5-7-16(15)25-22/h4-10,19H,11H2,1-3H3,(H,24,25)(H2,23,26,28)/t19-/m1/s1
InChIKeyUYTKEQSBGQHTII-LJQANCHMSA-N
MW422.51 g/mol
LogP3.75
Rot. Bonds5

About methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40830302) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40830302
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namemethyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H22N4O3S/c1-12-8-9-13(2)14(10-12)19-18(20(27)29-3)17(23-21(28)26-19)11-30-22-24-15-6-4-5-7-16(15)25-22/h4-10,19H,11H2,1-3H3,(H,24,25)(H2,23,26,28)/t19-/m1/s1
InChIKeyUYTKEQSBGQHTII-LJQANCHMSA-N
XLogP3.75
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-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

Related Compounds

methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830501
methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27151157
methyl 6-(benzylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2980792
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
methyl (4S)-6-(benzimidazol-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7085430
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42583771
ethyl 4-(2,5-dimethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915796
ethyl (4S)-6-[(4-bromophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830197
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40830302) is methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1cc(C)ccc1C.
What is the InChIKey of methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UYTKEQSBGQHTII-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-12-8-9-13(2)14(10-12)19-18(20(27)29-3)17(23-21(28)26-19)11-30-22-24-15-6-4-5-7-16(15)25-22/h4-10,19H,11H2,1-3H3,(H,24,25)(H2,23,26,28)/t19-/m1/s1.
What are the key properties of methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40830302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).