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

C26H24F3N5O — CID 11583811

IUPAC6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C26H24F3N5O/c27-26(28,29)20-10-6-17(7-11-20)14-32-21-12-8-19(9-13-21)23-22(33-25(31)34-24(23)30)16-35-15-18-4-2-1-3-5-18/h1-13,32H,14-16H2,(H4,30,31,33,34)
InChIKeyRVCXILYFOWJXDJ-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.66
Rot. Bonds8

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

6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11583811) has the molecular formula C26H24F3N5O and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID11583811
Molecular FormulaC26H24F3N5O
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C26H24F3N5O/c27-26(28,29)20-10-6-17(7-11-20)14-32-21-12-8-19(9-13-21)23-22(33-25(31)34-24(23)30)16-35-15-18-4-2-1-3-5-18/h1-13,32H,14-16H2,(H4,30,31,33,34)
InChIKeyRVCXILYFOWJXDJ-UHFFFAOYSA-N
XLogP5.66
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine (CID 11583811) is 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is RVCXILYFOWJXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O/c27-26(28,29)20-10-6-17(7-11-20)14-32-21-12-8-19(9-13-21)23-22(33-25(31)34-24(23)30)16-35-15-18-4-2-1-3-5-18/h1-13,32H,14-16H2,(H4,30,31,33,34).
What are the key properties of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 479.51 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11583811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).