3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride

C32H31ClN4O6 — CID 67666183

About 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride

3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride (PubChem CID 67666183) has the molecular formula C32H31ClN4O6 and a molecular weight of 603.08 g/mol. Its IUPAC name is 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride
• PubChem CID: 67666183
• Molecular Formula: C32H31ClN4O6
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.19
• IUPAC Name: 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride
• SMILES: COC1=C(C#Cc2ccccc2OC)C(C#Cc2ccccc2OC)C(C(=O)O)=CC1(Cc1cnc(N)nc1N)OC.Cl
• InChI: InChI=1S/C32H30N4O6.ClH/c1-39-26-11-7-5-9-20(26)13-15-23-24(16-14-21-10-6-8-12-27(21)40-2)28(41-3)32(42-4,18-25(23)30(37)38)17-22-19-35-31(34)36-29(22)33;/h5-12,18-19,23H,17H2,1-4H3,(H,37,38)(H4,33,34,35,36);1H
• InChIKey: BELGFSUZYZPLRT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 152.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride?

The IUPAC name of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride (CID 67666183) is 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride?

The canonical SMILES for 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride is COC1=C(C#Cc2ccccc2OC)C(C#Cc2ccccc2OC)C(C(=O)O)=CC1(Cc1cnc(N)nc1N)OC.Cl.

What is the InChIKey of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride?

The InChIKey is BELGFSUZYZPLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6.ClH/c1-39-26-11-7-5-9-20(26)13-15-23-24(16-14-21-10-6-8-12-27(21)40-2)28(41-3)32(42-4,18-25(23)30(37)38)17-22-19-35-31(34)36-29(22)33;/h5-12,18-19,23H,17H2,1-4H3,(H,37,38)(H4,33,34,35,36);1H.

What are the key properties of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride?

3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride has a molecular weight of 603.08 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4-dimethoxy-5,6-bis[2-(2-methoxyphenyl)ethynyl]cyclohexa-1,4-diene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 67666183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).