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

C23H24N4O4S — CID 30387443

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

ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 30387443) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 30387443
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nccn2-c2cc(C)ccc2C)NC(=O)N[C@@H]1c1ccco1
• InChI: InChI=1S/C23H24N4O4S/c1-4-30-21(28)19-16(25-22(29)26-20(19)18-6-5-11-31-18)13-32-23-24-9-10-27(23)17-12-14(2)7-8-15(17)3/h5-12,20H,4,13H2,1-3H3,(H2,25,26,29)/t20-/m1/s1
• InChIKey: UVMYOQFWWKHGCG-HXUWFJFHSA-N
• XLogP: 4.05
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 30387443) is ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2-c2cc(C)ccc2C)NC(=O)N[C@@H]1c1ccco1.

What is the InChIKey of ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UVMYOQFWWKHGCG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-4-30-21(28)19-16(25-22(29)26-20(19)18-6-5-11-31-18)13-32-23-24-9-10-27(23)17-12-14(2)7-8-15(17)3/h5-12,20H,4,13H2,1-3H3,(H2,25,26,29)/t20-/m1/s1.

What are the key properties of ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 30387443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).