6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C23H25F3N6 — CID 117086312

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(-c3cc(NCc4cccc(C(F)(F)F)c4)nc(N)n3)cc2)CC1
InChIInChI=1S/C23H25F3N6/c1-31-9-11-32(12-10-31)19-7-5-17(6-8-19)20-14-21(30-22(27)29-20)28-15-16-3-2-4-18(13-16)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H3,27,28,29,30)
InChIKeyNSURRAGXEGDCKG-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.11
Rot. Bonds5

About 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 117086312) has the molecular formula C23H25F3N6 and a molecular weight of 442.49 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID117086312
Molecular FormulaC23H25F3N6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(-c3cc(NCc4cccc(C(F)(F)F)c4)nc(N)n3)cc2)CC1
InChIInChI=1S/C23H25F3N6/c1-31-9-11-32(12-10-31)19-7-5-17(6-8-19)20-14-21(30-22(27)29-20)28-15-16-3-2-4-18(13-16)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H3,27,28,29,30)
InChIKeyNSURRAGXEGDCKG-UHFFFAOYSA-N
XLogP4.11
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 117086312) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(-c3cc(NCc4cccc(C(F)(F)F)c4)nc(N)n3)cc2)CC1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is NSURRAGXEGDCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6/c1-31-9-11-32(12-10-31)19-7-5-17(6-8-19)20-14-21(30-22(27)29-20)28-15-16-3-2-4-18(13-16)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H3,27,28,29,30).
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 442.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117086312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).