5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine

C26H31F3N6O2 — CID 44532785

IUPAC5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NCCN3CCNCC3)nc2N)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N6O2/c1-36-23-15-19(4-7-22(23)37-17-18-2-5-21(6-3-18)26(27,28)29)14-20-16-33-25(34-24(20)30)32-10-13-35-11-8-31-9-12-35/h2-7,15-16,31H,8-14,17H2,1H3,(H3,30,32,33,34)
InChIKeyYPTRUDIXZCIBRC-UHFFFAOYSA-N
MW516.57 g/mol
LogP3.57
Rot. Bonds10

About 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine

5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44532785) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine
PubChem CID44532785
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NCCN3CCNCC3)nc2N)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N6O2/c1-36-23-15-19(4-7-22(23)37-17-18-2-5-21(6-3-18)26(27,28)29)14-20-16-33-25(34-24(20)30)32-10-13-35-11-8-31-9-12-35/h2-7,15-16,31H,8-14,17H2,1H3,(H3,30,32,33,34)
InChIKeyYPTRUDIXZCIBRC-UHFFFAOYSA-N
XLogP3.57
TPSA97.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine (CID 44532785) is 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine is COc1cc(Cc2cnc(NCCN3CCNCC3)nc2N)ccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is YPTRUDIXZCIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-36-23-15-19(4-7-22(23)37-17-18-2-5-21(6-3-18)26(27,28)29)14-20-16-33-25(34-24(20)30)32-10-13-35-11-8-31-9-12-35/h2-7,15-16,31H,8-14,17H2,1H3,(H3,30,32,33,34).
What are the key properties of 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 516.57 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44532785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).