acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine

C29H38N4O2 — CID 143652148

About acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine

acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine (PubChem CID 143652148) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine
• PubChem CID: 143652148
• Molecular Formula: C29H38N4O2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.30
• IUPAC Name: acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine
• SMILES: C#C.C=C(C)c1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1.CCN(C)C
• InChI: InChI=1S/C23H25N3O2.C4H11N.C2H2/c1-16(2)18-6-5-7-19(14-18)21-15-22(26-23(25-21)28-4)24-13-12-17-8-10-20(27-3)11-9-17;1-4-5(2)3;1-2/h5-11,14-15H,1,12-13H2,2-4H3,(H,24,25,26);4H2,1-3H3;1-2H
• InChIKey: VMQAXZIWKGHPFQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine?

The IUPAC name of acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine (CID 143652148) is acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine.

What is the SMILES notation for acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine?

The canonical SMILES for acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine is C#C.C=C(C)c1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1.CCN(C)C.

What is the InChIKey of acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine?

The InChIKey is VMQAXZIWKGHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C4H11N.C2H2/c1-16(2)18-6-5-7-19(14-18)21-15-22(26-23(25-21)28-4)24-13-12-17-8-10-20(27-3)11-9-17;1-4-5(2)3;1-2/h5-11,14-15H,1,12-13H2,2-4H3,(H,24,25,26);4H2,1-3H3;1-2H.

What are the key properties of acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine?

acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 474.65 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 143652148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).