7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine

C21H15ClF3N5O — CID 15983352

IUPAC7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(Oc4ccc(Cl)cc4)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H15ClF3N5O/c1-27-18-13-9-10-15(28-19(13)30-20(26)29-18)17-14(21(23,24)25)3-2-4-16(17)31-12-7-5-11(22)6-8-12/h2-10H,1H3,(H3,26,27,28,29,30)
InChIKeyJGACYKGQLHBPDF-UHFFFAOYSA-N
MW445.83 g/mol
LogP5.78
Rot. Bonds4

About 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine

7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 15983352) has the molecular formula C21H15ClF3N5O and a molecular weight of 445.83 g/mol. Its IUPAC name is 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID15983352
Molecular FormulaC21H15ClF3N5O
Molecular Weight445.83 g/mol
Exact Mass445.09
IUPAC Name7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(Oc4ccc(Cl)cc4)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H15ClF3N5O/c1-27-18-13-9-10-15(28-19(13)30-20(26)29-18)17-14(21(23,24)25)3-2-4-16(17)31-12-7-5-11(22)6-8-12/h2-10H,1H3,(H3,26,27,28,29,30)
InChIKeyJGACYKGQLHBPDF-UHFFFAOYSA-N
XLogP5.78
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine (CID 15983352) is 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N)nc2nc(-c3c(Oc4ccc(Cl)cc4)cccc3C(F)(F)F)ccc12.
What is the InChIKey of 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is JGACYKGQLHBPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O/c1-27-18-13-9-10-15(28-19(13)30-20(26)29-18)17-14(21(23,24)25)3-2-4-16(17)31-12-7-5-11(22)6-8-12/h2-10H,1H3,(H3,26,27,28,29,30).
What are the key properties of 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine?
7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 445.83 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 15983352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).