3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine

C45H57N5O2 — CID 170789767

About 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine

3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine (PubChem CID 170789767) has the molecular formula C45H57N5O2 and a molecular weight of 699.98 g/mol. Its IUPAC name is 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine.

Molecular Properties

• Compound Name: 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine
• PubChem CID: 170789767
• Molecular Formula: C45H57N5O2
• Molecular Weight: 699.98 g/mol
• Exact Mass: 699.45
• IUPAC Name: 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine
• SMILES: CCCC=C(Nc1cnc(-c2ccccc2)n(CC=C2CCC2)c1=O)C1CCC(Oc2ccccc2)CC1.CCc1ccncc1/C=C(\C)CNC
• InChI: InChI=1S/C33H39N3O2.C12H18N2/c1-2-3-17-30(26-18-20-29(21-19-26)38-28-15-8-5-9-16-28)35-31-24-34-32(27-13-6-4-7-14-27)36(33(31)37)23-22-25-11-10-12-25;1-4-11-5-6-14-9-12(11)7-10(2)8-13-3/h4-9,13-17,22,24,26,29,35H,2-3,10-12,18-21,23H2,1H3;5-7,9,13H,4,8H2,1-3H3/b;10-7+
• InChIKey: SSHNQNIDDDUILO-FXRCEOBJSA-N
• XLogP: 10.02
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.98
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine?

The IUPAC name of 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine (CID 170789767) is 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine.

What is the SMILES notation for 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine?

The canonical SMILES for 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine is CCCC=C(Nc1cnc(-c2ccccc2)n(CC=C2CCC2)c1=O)C1CCC(Oc2ccccc2)CC1.CCc1ccncc1/C=C(\C)CNC.

What is the InChIKey of 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine?

The InChIKey is SSHNQNIDDDUILO-FXRCEOBJSA-N. The full InChI is InChI=1S/C33H39N3O2.C12H18N2/c1-2-3-17-30(26-18-20-29(21-19-26)38-28-15-8-5-9-16-28)35-31-24-34-32(27-13-6-4-7-14-27)36(33(31)37)23-22-25-11-10-12-25;1-4-11-5-6-14-9-12(11)7-10(2)8-13-3/h4-9,13-17,22,24,26,29,35H,2-3,10-12,18-21,23H2,1H3;5-7,9,13H,4,8H2,1-3H3/b;10-7+.

What are the key properties of 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine?

3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine has a molecular weight of 699.98 g/mol, XLogP of 10.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine is sourced from PubChem (CID 170789767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).