ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C26H32N4O5 — CID 98625852

About ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98625852) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98625852
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1
• InChI: InChI=1S/C26H32N4O5/c1-4-29-20(17-28-13-14-30(18(3)16-28)24(31)21-12-9-15-35-21)22(25(32)34-5-2)23(27-26(29)33)19-10-7-6-8-11-19/h6-12,15,18,23H,4-5,13-14,16-17H2,1-3H3,(H,27,33)/t18-,23+/m0/s1
• InChIKey: WNDUHJRCQXFJHU-FDDCHVKYSA-N
• XLogP: 3.03
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 98625852) is ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1.

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

The InChIKey is WNDUHJRCQXFJHU-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-4-29-20(17-28-13-14-30(18(3)16-28)24(31)21-12-9-15-35-21)22(25(32)34-5-2)23(27-26(29)33)19-10-7-6-8-11-19/h6-12,15,18,23H,4-5,13-14,16-17H2,1-3H3,(H,27,33)/t18-,23+/m0/s1.

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

ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98625852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).