2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

C17H21F3N6O — CID 56895274

IUPAC2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCOCc1ncc(CN2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)cn1
InChIInChI=1S/C17H21F3N6O/c1-12-7-14(17(18,19)20)24-16(23-12)26-5-3-25(4-6-26)10-13-8-21-15(11-27-2)22-9-13/h7-9H,3-6,10-11H2,1-2H3
InChIKeyIGKUBBDWVXWDLK-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.06
Rot. Bonds5

About 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 56895274) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID56895274
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCOCc1ncc(CN2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)cn1
InChIInChI=1S/C17H21F3N6O/c1-12-7-14(17(18,19)20)24-16(23-12)26-5-3-25(4-6-26)10-13-8-21-15(11-27-2)22-9-13/h7-9H,3-6,10-11H2,1-2H3
InChIKeyIGKUBBDWVXWDLK-UHFFFAOYSA-N
XLogP2.06
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine (CID 56895274) is 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine is COCc1ncc(CN2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)cn1.
What is the InChIKey of 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is IGKUBBDWVXWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-12-7-14(17(18,19)20)24-16(23-12)26-5-3-25(4-6-26)10-13-8-21-15(11-27-2)22-9-13/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine?
2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 382.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 56895274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).