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

C20H20ClF3N8 — CID 156768814

IUPAC5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ncc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1
InChIInChI=1S/C20H20ClF3N8/c1-31-5-7-32(8-6-31)19-26-10-15(11-27-19)29-18-25-12-16(21)17(30-18)28-14-4-2-3-13(9-14)20(22,23)24/h2-4,9-12H,5-8H2,1H3,(H2,25,28,29,30)
InChIKeyHETZJTKUZBUOBT-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.18
Rot. Bonds5

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

5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768814) has the molecular formula C20H20ClF3N8 and a molecular weight of 464.88 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768814
Molecular FormulaC20H20ClF3N8
Molecular Weight464.88 g/mol
Exact Mass464.15
IUPAC Name5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ncc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1
InChIInChI=1S/C20H20ClF3N8/c1-31-5-7-32(8-6-31)19-26-10-15(11-27-19)29-18-25-12-16(21)17(30-18)28-14-4-2-3-13(9-14)20(22,23)24/h2-4,9-12H,5-8H2,1H3,(H2,25,28,29,30)
InChIKeyHETZJTKUZBUOBT-UHFFFAOYSA-N
XLogP4.18
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768814) is 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ncc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1.
What is the InChIKey of 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is HETZJTKUZBUOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N8/c1-31-5-7-32(8-6-31)19-26-10-15(11-27-19)29-18-25-12-16(21)17(30-18)28-14-4-2-3-13(9-14)20(22,23)24/h2-4,9-12H,5-8H2,1H3,(H2,25,28,29,30).
What are the key properties of 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 464.88 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).