(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine

C32H42N6O2 — CID 145487034

About (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine

(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine (PubChem CID 145487034) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine
• PubChem CID: 145487034
• Molecular Formula: C32H42N6O2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.34
• IUPAC Name: (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine
• SMILES: CC/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(C)ncnc1N.CC1CCCN(C(=O)/C=C/CN(C)C)C1
• InChI: InChI=1S/C20H20N4O.C12H22N2O/c1-3-22-19(18-14(2)23-13-24-20(18)21)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16;1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h4-13H,3H2,1-2H3,(H2,21,23,24);5,7,11H,4,6,8-10H2,1-3H3/b22-19+;7-5+
• InChIKey: KEWKXEVULDSLCX-JYEOKZCASA-N
• XLogP: 5.38
• TPSA: 96.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?

The IUPAC name of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine (CID 145487034) is (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine.

What is the SMILES notation for (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?

The canonical SMILES for (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine is CC/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(C)ncnc1N.CC1CCCN(C(=O)/C=C/CN(C)C)C1.

What is the InChIKey of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?

The InChIKey is KEWKXEVULDSLCX-JYEOKZCASA-N. The full InChI is InChI=1S/C20H20N4O.C12H22N2O/c1-3-22-19(18-14(2)23-13-24-20(18)21)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16;1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h4-13H,3H2,1-2H3,(H2,21,23,24);5,7,11H,4,6,8-10H2,1-3H3/b22-19+;7-5+.

What are the key properties of (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine?

(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine has a molecular weight of 542.73 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 145487034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).