6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine

C25H23F3N6O — CID 11248629

IUPAC6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)nc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)21-11-6-17(13-32-21)12-31-19-9-7-18(8-10-19)22-20(33-24(30)34-23(22)29)15-35-14-16-4-2-1-3-5-16/h1-11,13,31H,12,14-15H2,(H4,29,30,33,34)
InChIKeyRZBJWLHUMFVFOX-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.05
Rot. Bonds8

About 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine

6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11248629) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID11248629
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)nc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)21-11-6-17(13-32-21)12-31-19-9-7-18(8-10-19)22-20(33-24(30)34-23(22)29)15-35-14-16-4-2-1-3-5-16/h1-11,13,31H,12,14-15H2,(H4,29,30,33,34)
InChIKeyRZBJWLHUMFVFOX-UHFFFAOYSA-N
XLogP5.05
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine (CID 11248629) is 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)nc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is RZBJWLHUMFVFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c26-25(27,28)21-11-6-17(13-32-21)12-31-19-9-7-18(8-10-19)22-20(33-24(30)34-23(22)29)15-35-14-16-4-2-1-3-5-16/h1-11,13,31H,12,14-15H2,(H4,29,30,33,34).
What are the key properties of 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine?
6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 480.49 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylmethoxymethyl)-5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11248629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).