ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H39N5O5 — CID 93141066

About ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93141066) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93141066
• Molecular Formula: C26H39N5O5
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.30
• IUPAC Name: ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C26H39N5O5/c1-7-36-23(32)21-20(17-30-13-8-14-31(16-15-30)25(34)28-26(2,3)4)29(5)24(33)27-22(21)18-9-11-19(35-6)12-10-18/h9-12,22H,7-8,13-17H2,1-6H3,(H,27,33)(H,28,34)/t22-/m1/s1
• InChIKey: NSUCCXSLMGCNJW-JOCHJYFZSA-N
• XLogP: 2.72
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93141066) is ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NSUCCXSLMGCNJW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-7-36-23(32)21-20(17-30-13-8-14-31(16-15-30)25(34)28-26(2,3)4)29(5)24(33)27-22(21)18-9-11-19(35-6)12-10-18/h9-12,22H,7-8,13-17H2,1-6H3,(H,27,33)(H,28,34)/t22-/m1/s1.

What are the key properties of ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93141066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).