2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

C17H27F3N4O — CID 133431647

IUPAC2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCOCc1cc(N2CCN(CC(F)(F)F)C(C)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C17H27F3N4O/c1-12-9-23(6-7-24(12)11-17(18,19)20)14-8-13(10-25-5)21-15(22-14)16(2,3)4/h8,12H,6-7,9-11H2,1-5H3
InChIKeyOMBYVJVSCGKDQL-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.99
Rot. Bonds4

About 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 133431647) has the molecular formula C17H27F3N4O and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID133431647
Molecular FormulaC17H27F3N4O
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC Name2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCOCc1cc(N2CCN(CC(F)(F)F)C(C)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C17H27F3N4O/c1-12-9-23(6-7-24(12)11-17(18,19)20)14-8-13(10-25-5)21-15(22-14)16(2,3)4/h8,12H,6-7,9-11H2,1-5H3
InChIKeyOMBYVJVSCGKDQL-UHFFFAOYSA-N
XLogP2.99
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 133431647) is 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is COCc1cc(N2CCN(CC(F)(F)F)C(C)C2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is OMBYVJVSCGKDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O/c1-12-9-23(6-7-24(12)11-17(18,19)20)14-8-13(10-25-5)21-15(22-14)16(2,3)4/h8,12H,6-7,9-11H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine has a molecular weight of 360.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(methoxymethyl)-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 133431647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).