ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H31ClN4O4 — CID 95184459

About ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184459) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95184459
• Molecular Formula: C26H31ClN4O4
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.20
• IUPAC Name: ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC
• InChI: InChI=1S/C26H31ClN4O4/c1-4-35-25(32)23-20(28-26(33)29-24(23)19-7-5-6-8-22(19)34-3)16-30-11-13-31(14-12-30)21-15-18(27)10-9-17(21)2/h5-10,15,24H,4,11-14,16H2,1-3H3,(H2,28,29,33)/t24-/m0/s1
• InChIKey: ZIYXTNMKLSGPLI-DEOSSOPVSA-N
• XLogP: 3.65
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184459) is ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC.

What is the InChIKey of ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is ZIYXTNMKLSGPLI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-4-35-25(32)23-20(28-26(33)29-24(23)19-7-5-6-8-22(19)34-3)16-30-11-13-31(14-12-30)21-15-18(27)10-9-17(21)2/h5-10,15,24H,4,11-14,16H2,1-3H3,(H2,28,29,33)/t24-/m0/s1.

What are the key properties of ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).