methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate

C21H28N4O4 — CID 134560886

About methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 134560886) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate
• PubChem CID: 134560886
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate
• SMILES: C=C/C(=C\C=C/C)[C@H](C)Nc1nccc(C(=O)N2C[C@H](OC)C[C@H]2C(=O)OC)n1
• InChI: InChI=1S/C21H28N4O4/c1-6-8-9-15(7-2)14(3)23-21-22-11-10-17(24-21)19(26)25-13-16(28-4)12-18(25)20(27)29-5/h6-11,14,16,18H,2,12-13H2,1,3-5H3,(H,22,23,24)/b8-6-,15-9+/t14-,16+,18-/m0/s1
• InChIKey: WQDFZOMZQOEAFV-HKSQXUOXSA-N
• XLogP: 2.37
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate (CID 134560886) is methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate is C=C/C(=C\C=C/C)[C@H](C)Nc1nccc(C(=O)N2C[C@H](OC)C[C@H]2C(=O)OC)n1.

What is the InChIKey of methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?

The InChIKey is WQDFZOMZQOEAFV-HKSQXUOXSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-6-8-9-15(7-2)14(3)23-21-22-11-10-17(24-21)19(26)25-13-16(28-4)12-18(25)20(27)29-5/h6-11,14,16,18H,2,12-13H2,1,3-5H3,(H,22,23,24)/b8-6-,15-9+/t14-,16+,18-/m0/s1.

What are the key properties of methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[2-[[(2S,3E,5Z)-3-ethenylhepta-3,5-dien-2-yl]amino]pyrimidine-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 134560886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).