6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine

C22H23BrF3N7 — CID 58863862

IUPAC6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(Br)c(C(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H23BrF3N7/c1-31(2)20-14-18(28-15-6-7-17(23)16(13-15)22(24,25)26)29-21(30-20)33-11-9-32(10-12-33)19-5-3-4-8-27-19/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyCHBZYKXXQCIXPV-UHFFFAOYSA-N
MW522.37 g/mol
LogP4.79
Rot. Bonds5

About 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine

6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine (PubChem CID 58863862) has the molecular formula C22H23BrF3N7 and a molecular weight of 522.37 g/mol. Its IUPAC name is 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
PubChem CID58863862
Molecular FormulaC22H23BrF3N7
Molecular Weight522.37 g/mol
Exact Mass521.12
IUPAC Name6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(Br)c(C(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H23BrF3N7/c1-31(2)20-14-18(28-15-6-7-17(23)16(13-15)22(24,25)26)29-21(30-20)33-11-9-32(10-12-33)19-5-3-4-8-27-19/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyCHBZYKXXQCIXPV-UHFFFAOYSA-N
XLogP4.79
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine (CID 58863862) is 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine is CN(C)c1cc(Nc2ccc(Br)c(C(F)(F)F)c2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The InChIKey is CHBZYKXXQCIXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N7/c1-31(2)20-14-18(28-15-6-7-17(23)16(13-15)22(24,25)26)29-21(30-20)33-11-9-32(10-12-33)19-5-3-4-8-27-19/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine has a molecular weight of 522.37 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-bromo-3-(trifluoromethyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 58863862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).