4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine

C20H20ClFN6O — CID 1202188

IUPAC4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESCOc1ccc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C20H20ClFN6O/c1-29-17-8-6-16(7-9-17)27-10-12-28(13-11-27)20-25-18(21)24-19(26-20)23-15-4-2-14(22)3-5-15/h2-9H,10-13H2,1H3,(H,23,24,25,26)
InChIKeyUPGPCOREBWFJLY-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.74
Rot. Bonds5

About 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine

4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 1202188) has the molecular formula C20H20ClFN6O and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
PubChem CID1202188
Molecular FormulaC20H20ClFN6O
Molecular Weight414.87 g/mol
Exact Mass414.14
IUPAC Name4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESCOc1ccc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C20H20ClFN6O/c1-29-17-8-6-16(7-9-17)27-10-12-28(13-11-27)20-25-18(21)24-19(26-20)23-15-4-2-14(22)3-5-15/h2-9H,10-13H2,1H3,(H,23,24,25,26)
InChIKeyUPGPCOREBWFJLY-UHFFFAOYSA-N
XLogP3.74
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine (CID 1202188) is 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine is COc1ccc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The InChIKey is UPGPCOREBWFJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O/c1-29-17-8-6-16(7-9-17)27-10-12-28(13-11-27)20-25-18(21)24-19(26-20)23-15-4-2-14(22)3-5-15/h2-9H,10-13H2,1H3,(H,23,24,25,26).
What are the key properties of 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 414.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 1202188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).