ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H27N5O4S — CID 46822930

About ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46822930) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 46822930
• Molecular Formula: C23H27N5O4S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.18
• IUPAC Name: ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nnc(C3CC3)n2C2CC2)NC(=O)NC1c1ccc(OC)cc1
• InChI: InChI=1S/C23H27N5O4S/c1-3-32-21(29)18-17(24-22(30)25-19(18)13-6-10-16(31-2)11-7-13)12-33-23-27-26-20(14-4-5-14)28(23)15-8-9-15/h6-7,10-11,14-15,19H,3-5,8-9,12H2,1-2H3,(H2,24,25,30)
• InChIKey: KSBUSQDEHACSOE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46822930) is ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(C3CC3)n2C2CC2)NC(=O)NC1c1ccc(OC)cc1.

What is the InChIKey of ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is KSBUSQDEHACSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-3-32-21(29)18-17(24-22(30)25-19(18)13-6-10-16(31-2)11-7-13)12-33-23-27-26-20(14-4-5-14)28(23)15-8-9-15/h6-7,10-11,14-15,19H,3-5,8-9,12H2,1-2H3,(H2,24,25,30).

What are the key properties of ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.57 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46822930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).