3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine

C37H45N5O2 — CID 170789931

About 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine

3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine (PubChem CID 170789931) has the molecular formula C37H45N5O2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
• PubChem CID: 170789931
• Molecular Formula: C37H45N5O2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.36
• IUPAC Name: 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
• SMILES: CCCc1ccncc1/C=C(\C)CNC.O=c1c(NCCOc2ccccc2)cnc(-c2ccccc2)n1CC=C1CCC1
• InChI: InChI=1S/C24H25N3O2.C13H20N2/c28-24-22(25-15-17-29-21-12-5-2-6-13-21)18-26-23(20-10-3-1-4-11-20)27(24)16-14-19-8-7-9-19;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3/h1-6,10-14,18,25H,7-9,15-17H2;6-8,10,14H,4-5,9H2,1-3H3/b;11-8+
• InChIKey: XHYIZIMXEGJLRB-IBMQDACXSA-N
• XLogP: 7.17
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?

The IUPAC name of 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine (CID 170789931) is 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine.

What is the SMILES notation for 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?

The canonical SMILES for 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine is CCCc1ccncc1/C=C(\C)CNC.O=c1c(NCCOc2ccccc2)cnc(-c2ccccc2)n1CC=C1CCC1.

What is the InChIKey of 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?

The InChIKey is XHYIZIMXEGJLRB-IBMQDACXSA-N. The full InChI is InChI=1S/C24H25N3O2.C13H20N2/c28-24-22(25-15-17-29-21-12-5-2-6-13-21)18-26-23(20-10-3-1-4-11-20)27(24)16-14-19-8-7-9-19;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3/h1-6,10-14,18,25H,7-9,15-17H2;6-8,10,14H,4-5,9H2,1-3H3/b;11-8+.

What are the key properties of 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?

3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine has a molecular weight of 591.80 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 170789931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).