[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate

C34H34N6O5 — CID 118724625

About [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate

[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 118724625) has the molecular formula C34H34N6O5 and a molecular weight of 606.68 g/mol. Its IUPAC name is [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate
• PubChem CID: 118724625
• Molecular Formula: C34H34N6O5
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.26
• IUPAC Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate
• SMILES: CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc(OC)cc2)c1OC
• InChI: InChI=1S/C34H34N6O5/c1-4-7-28-27-9-6-5-8-24(27)20-38-40(28)30(41)15-12-23-16-21(17-25-19-37-34(36)39-32(25)35)18-29(31(23)44-3)45-33(42)22-10-13-26(43-2)14-11-22/h5-6,8-16,18-20,28H,4,7,17H2,1-3H3,(H4,35,36,37,39)/b15-12+
• InChIKey: NCKWJNKEMKUFSN-NTCAYCPXSA-N
• XLogP: 5.20
• TPSA: 155.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate (CID 118724625) is [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate is CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc(OC)cc2)c1OC.

What is the InChIKey of [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate?

The InChIKey is NCKWJNKEMKUFSN-NTCAYCPXSA-N. The full InChI is InChI=1S/C34H34N6O5/c1-4-7-28-27-9-6-5-8-24(27)20-38-40(28)30(41)15-12-23-16-21(17-25-19-37-34(36)39-32(25)35)18-29(31(23)44-3)45-33(42)22-10-13-26(43-2)14-11-22/h5-6,8-16,18-20,28H,4,7,17H2,1-3H3,(H4,35,36,37,39)/b15-12+.

What are the key properties of [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate?

[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate has a molecular weight of 606.68 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 118724625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).