2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine

C37H45N5O2 — CID 170789470

About 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine

2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine (PubChem CID 170789470) has the molecular formula C37H45N5O2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
• PubChem CID: 170789470
• Molecular Formula: C37H45N5O2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.36
• IUPAC Name: 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
• SMILES: CNC/C(C)=C/c1cnccc1C(C)C.O=CCn1c(-c2ccccc2)ncc(NCCCc2ccc(C3CC3)cc2)c1=O
• InChI: InChI=1S/C24H25N3O2.C13H20N2/c28-16-15-27-23(21-6-2-1-3-7-21)26-17-22(24(27)29)25-14-4-5-18-8-10-19(11-9-18)20-12-13-20;1-10(2)13-5-6-15-9-12(13)7-11(3)8-14-4/h1-3,6-11,16-17,20,25H,4-5,12-15H2;5-7,9-10,14H,8H2,1-4H3/b;11-7+
• InChIKey: LETNZKNSYXZQFN-HXMQEFCASA-N
• XLogP: 6.86
• TPSA: 88.91 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	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?

The IUPAC name of 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine (CID 170789470) is 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine.

What is the SMILES notation for 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?

The canonical SMILES for 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine is CNC/C(C)=C/c1cnccc1C(C)C.O=CCn1c(-c2ccccc2)ncc(NCCCc2ccc(C3CC3)cc2)c1=O.

What is the InChIKey of 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?

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

What are the key properties of 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?

2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine has a molecular weight of 591.80 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 170789470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).