N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C22H20ClF3N6O3 — CID 23479626

About N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23479626) has the molecular formula C22H20ClF3N6O3 and a molecular weight of 508.89 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
• PubChem CID: 23479626
• Molecular Formula: C22H20ClF3N6O3
• Molecular Weight: 508.89 g/mol
• Exact Mass: 508.12
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
• SMILES: COc1ccc(N2CCN(c3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3[N+](=O)[O-])CC2)cc1
• InChI: InChI=1S/C22H20ClF3N6O3/c1-35-16-5-3-15(4-6-16)30-8-10-31(11-9-30)21-19(32(33)34)20(27-13-28-21)29-18-12-14(22(24,25)26)2-7-17(18)23/h2-7,12-13H,8-11H2,1H3,(H,27,28,29)
• InChIKey: UKXZDVXLCYNCHQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23479626) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is COc1ccc(N2CCN(c3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3[N+](=O)[O-])CC2)cc1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

The InChIKey is UKXZDVXLCYNCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O3/c1-35-16-5-3-15(4-6-16)30-8-10-31(11-9-30)21-19(32(33)34)20(27-13-28-21)29-18-12-14(22(24,25)26)2-7-17(18)23/h2-7,12-13H,8-11H2,1H3,(H,27,28,29).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 508.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).