6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine

C23H26ClN5O2 — CID 3763564

About 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine

6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine (PubChem CID 3763564) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
• PubChem CID: 3763564
• Molecular Formula: C23H26ClN5O2
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.18
• IUPAC Name: 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
• SMILES: C=CCN(c1ncnc(N2CC=C(c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-])C1CCCC1
• InChI: InChI=1S/C23H26ClN5O2/c1-2-13-28(20-5-3-4-6-20)23-21(29(30)31)22(25-16-26-23)27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,7-11,16,20H,1,3-6,12-15H2
• InChIKey: KTNZSMFXIVZAID-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 75.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?

The IUPAC name of 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine (CID 3763564) is 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine.

What is the SMILES notation for 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?

The canonical SMILES for 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine is C=CCN(c1ncnc(N2CC=C(c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-])C1CCCC1.

What is the InChIKey of 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?

The InChIKey is KTNZSMFXIVZAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-2-13-28(20-5-3-4-6-20)23-21(29(30)31)22(25-16-26-23)27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,7-11,16,20H,1,3-6,12-15H2.

What are the key properties of 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?

6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine has a molecular weight of 439.95 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine is sourced from PubChem (CID 3763564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).