methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24N4O3S — CID 40830501

IUPACmethyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nc3ccc(C)cc3[nH]2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C23H24N4O3S/c1-12-5-7-14(3)15(9-12)20-19(21(28)30-4)18(24-22(29)27-20)11-31-23-25-16-8-6-13(2)10-17(16)26-23/h5-10,20H,11H2,1-4H3,(H,25,26)(H2,24,27,29)/t20-/m0/s1
InChIKeyIUXQETMQFAZCIU-FQEVSTJZSA-N
MW436.54 g/mol
LogP4.06
Rot. Bonds5

About methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40830501) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40830501
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Namemethyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nc3ccc(C)cc3[nH]2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C23H24N4O3S/c1-12-5-7-14(3)15(9-12)20-19(21(28)30-4)18(24-22(29)27-20)11-31-23-25-16-8-6-13(2)10-17(16)26-23/h5-10,20H,11H2,1-4H3,(H,25,26)(H2,24,27,29)/t20-/m0/s1
InChIKeyIUXQETMQFAZCIU-FQEVSTJZSA-N
XLogP4.06
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830302
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 4-(2,5-dimethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915796
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
ethyl (4S)-6-[(4-bromophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830197
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
methyl (4R)-4-(2,5-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11943667
[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium
CID 9430110
methyl (4S)-6-(benzimidazol-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7085430

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nc3ccc(C)cc3[nH]2)NC(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IUXQETMQFAZCIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-12-5-7-14(3)15(9-12)20-19(21(28)30-4)18(24-22(29)27-20)11-31-23-25-16-8-6-13(2)10-17(16)26-23/h5-10,20H,11H2,1-4H3,(H,25,26)(H2,24,27,29)/t20-/m0/s1.
What are the key properties of methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40830501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).