ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C29H36N4O6 — CID 98174578

About ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98174578) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98174578
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C29H36N4O6/c1-6-39-28(35)24-22(18-32-15-16-33(19(2)17-32)27(34)20-11-8-7-9-12-20)31(3)29(36)30-25(24)21-13-10-14-23(37-4)26(21)38-5/h7-14,19,25H,6,15-18H2,1-5H3,(H,30,36)/t19-,25-/m1/s1
• InChIKey: NBXCQCYOLGSMOH-KBMIEXCESA-N
• XLogP: 3.06
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98174578) is ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC.

What is the InChIKey of ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NBXCQCYOLGSMOH-KBMIEXCESA-N. The full InChI is InChI=1S/C29H36N4O6/c1-6-39-28(35)24-22(18-32-15-16-33(19(2)17-32)27(34)20-11-8-7-9-12-20)31(3)29(36)30-25(24)21-13-10-14-23(37-4)26(21)38-5/h7-14,19,25H,6,15-18H2,1-5H3,(H,30,36)/t19-,25-/m1/s1.

What are the key properties of ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98174578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).