2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C27H33F3N8O2 — CID 118105719

IUPAC2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCNCC3)cc2OC)n1
InChIInChI=1S/C27H33F3N8O2/c1-39-23-15-18(37-11-7-31-8-12-37)3-5-21(23)34-25-20(27(28,29)30)17-33-26(36-25)35-22-6-4-19(16-24(22)40-2)38-13-9-32-10-14-38/h3-6,15-17,31-32H,7-14H2,1-2H3,(H2,33,34,35,36)
InChIKeyJEKOHYYOZUSNGX-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.82
Rot. Bonds8

About 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118105719) has the molecular formula C27H33F3N8O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118105719
Molecular FormulaC27H33F3N8O2
Molecular Weight558.61 g/mol
Exact Mass558.27
IUPAC Name2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCNCC3)cc2OC)n1
InChIInChI=1S/C27H33F3N8O2/c1-39-23-15-18(37-11-7-31-8-12-37)3-5-21(23)34-25-20(27(28,29)30)17-33-26(36-25)35-22-6-4-19(16-24(22)40-2)38-13-9-32-10-14-38/h3-6,15-17,31-32H,7-14H2,1-2H3,(H2,33,34,35,36)
InChIKeyJEKOHYYOZUSNGX-UHFFFAOYSA-N
XLogP3.82
TPSA98.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118105719) is 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCNCC3)cc2OC)n1.
What is the InChIKey of 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JEKOHYYOZUSNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O2/c1-39-23-15-18(37-11-7-31-8-12-37)3-5-21(23)34-25-20(27(28,29)30)17-33-26(36-25)35-22-6-4-19(16-24(22)40-2)38-13-9-32-10-14-38/h3-6,15-17,31-32H,7-14H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 558.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2-methoxy-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118105719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).