5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C22H22ClF3N6 — CID 156768811

IUPAC5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C22H22ClF3N6/c1-31-9-11-32(12-10-31)18-7-5-16(6-8-18)29-21-27-14-19(23)20(30-21)28-17-4-2-3-15(13-17)22(24,25)26/h2-8,13-14H,9-12H2,1H3,(H2,27,28,29,30)
InChIKeyCJGXYTXDCLOCPM-UHFFFAOYSA-N
MW462.91 g/mol
LogP5.39
Rot. Bonds5

About 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768811) has the molecular formula C22H22ClF3N6 and a molecular weight of 462.91 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768811
Molecular FormulaC22H22ClF3N6
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C22H22ClF3N6/c1-31-9-11-32(12-10-31)18-7-5-16(6-8-18)29-21-27-14-19(23)20(30-21)28-17-4-2-3-15(13-17)22(24,25)26/h2-8,13-14H,9-12H2,1H3,(H2,27,28,29,30)
InChIKeyCJGXYTXDCLOCPM-UHFFFAOYSA-N
XLogP5.39
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768811) is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1.
What is the InChIKey of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is CJGXYTXDCLOCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6/c1-31-9-11-32(12-10-31)18-7-5-16(6-8-18)29-21-27-14-19(23)20(30-21)28-17-4-2-3-15(13-17)22(24,25)26/h2-8,13-14H,9-12H2,1H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 462.91 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).