4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine

C21H16F3N5O — CID 12001105

IUPAC4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(Oc4ccccc4)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H16F3N5O/c1-26-18-13-10-11-15(27-19(13)29-20(25)28-18)17-14(21(22,23)24)8-5-9-16(17)30-12-6-3-2-4-7-12/h2-11H,1H3,(H3,25,26,27,28,29)
InChIKeyFIHIRVWMFGMODY-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.13
Rot. Bonds4

About 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine

4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 12001105) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID12001105
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N)nc2nc(-c3c(Oc4ccccc4)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H16F3N5O/c1-26-18-13-10-11-15(27-19(13)29-20(25)28-18)17-14(21(22,23)24)8-5-9-16(17)30-12-6-3-2-4-7-12/h2-11H,1H3,(H3,25,26,27,28,29)
InChIKeyFIHIRVWMFGMODY-UHFFFAOYSA-N
XLogP5.13
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine (CID 12001105) is 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N)nc2nc(-c3c(Oc4ccccc4)cccc3C(F)(F)F)ccc12.
What is the InChIKey of 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is FIHIRVWMFGMODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-26-18-13-10-11-15(27-19(13)29-20(25)28-18)17-14(21(22,23)24)8-5-9-16(17)30-12-6-3-2-4-7-12/h2-11H,1H3,(H3,25,26,27,28,29).
What are the key properties of 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 411.39 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 12001105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).