2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine

C31H40N6O3 — CID 162527168

About 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine

2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine (PubChem CID 162527168) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
• PubChem CID: 162527168
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
• SMILES: C=C(C#N)CNc1c(OCCOC)ccc2ccc(-c3nccc(C=O)n3)cc12.CNC1CCC(N(C)C)CC1
• InChI: InChI=1S/C22H20N4O3.C9H20N2/c1-15(12-23)13-25-21-19-11-17(22-24-8-7-18(14-27)26-22)4-3-16(19)5-6-20(21)29-10-9-28-2;1-10-8-4-6-9(7-5-8)11(2)3/h3-8,11,14,25H,1,9-10,13H2,2H3;8-10H,4-7H2,1-3H3
• InChIKey: VFUPRJNFJWPGCR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?

The IUPAC name of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine (CID 162527168) is 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine.

What is the SMILES notation for 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?

The canonical SMILES for 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine is C=C(C#N)CNc1c(OCCOC)ccc2ccc(-c3nccc(C=O)n3)cc12.CNC1CCC(N(C)C)CC1.

What is the InChIKey of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?

The InChIKey is VFUPRJNFJWPGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3.C9H20N2/c1-15(12-23)13-25-21-19-11-17(22-24-8-7-18(14-27)26-22)4-3-16(19)5-6-20(21)29-10-9-28-2;1-10-8-4-6-9(7-5-8)11(2)3/h3-8,11,14,25H,1,9-10,13H2,2H3;8-10H,4-7H2,1-3H3.

What are the key properties of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine?

2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine has a molecular weight of 544.70 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 162527168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).