methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate

C28H29ClN4O4 — CID 121285497

About methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate (PubChem CID 121285497) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate
• PubChem CID: 121285497
• Molecular Formula: C28H29ClN4O4
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.19
• IUPAC Name: methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate
• SMILES: C=C1N(C[C@H](C)C(=O)OC)C(=O)CC(Nc2ccc(Oc3ccccn3)cc2)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H29ClN4O4/c1-19(28(35)36-3)17-33-20(2)32(18-21-7-9-22(29)10-8-21)25(16-27(33)34)31-23-11-13-24(14-12-23)37-26-6-4-5-15-30-26/h4-15,19,25,31H,2,16-18H2,1,3H3/t19-,25?/m0/s1
• InChIKey: YIODMPBFQCXKCQ-UBDBMELISA-N
• XLogP: 5.28
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate?

The IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate (CID 121285497) is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate.

What is the SMILES notation for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate?

The canonical SMILES for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate is C=C1N(C[C@H](C)C(=O)OC)C(=O)CC(Nc2ccc(Oc3ccccn3)cc2)N1Cc1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate?

The InChIKey is YIODMPBFQCXKCQ-UBDBMELISA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-19(28(35)36-3)17-33-20(2)32(18-21-7-9-22(29)10-8-21)25(16-27(33)34)31-23-11-13-24(14-12-23)37-26-6-4-5-15-30-26/h4-15,19,25,31H,2,16-18H2,1,3H3/t19-,25?/m0/s1.

What are the key properties of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate?

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate has a molecular weight of 521.02 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate is sourced from PubChem (CID 121285497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).