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

C26H24F3N5O3S — CID 11519554

IUPAC6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C26H24F3N5O3S/c27-26(28,29)38(35,36)21-12-6-17(7-13-21)14-32-20-10-8-19(9-11-20)23-22(33-25(31)34-24(23)30)16-37-15-18-4-2-1-3-5-18/h1-13,32H,14-16H2,(H4,30,31,33,34)
InChIKeyYIRVMBRTDCZPQZ-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.93
Rot. Bonds9

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

6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11519554) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID11519554
Molecular FormulaC26H24F3N5O3S
Molecular Weight543.57 g/mol
Exact Mass543.16
IUPAC Name6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C26H24F3N5O3S/c27-26(28,29)38(35,36)21-12-6-17(7-13-21)14-32-20-10-8-19(9-11-20)23-22(33-25(31)34-24(23)30)16-37-15-18-4-2-1-3-5-18/h1-13,32H,14-16H2,(H4,30,31,33,34)
InChIKeyYIRVMBRTDCZPQZ-UHFFFAOYSA-N
XLogP4.93
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine (CID 11519554) is 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is YIRVMBRTDCZPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c27-26(28,29)38(35,36)21-12-6-17(7-13-21)14-32-20-10-8-19(9-11-20)23-22(33-25(31)34-24(23)30)16-37-15-18-4-2-1-3-5-18/h1-13,32H,14-16H2,(H4,30,31,33,34).
What are the key properties of 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 543.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylmethoxymethyl)-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11519554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).