methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate

C18H19F3N4O2 — CID 122182537

IUPACmethyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H19F3N4O2/c1-12-11-14(16(26)27-2)23-17(22-12)25-9-7-24(8-10-25)15-6-4-3-5-13(15)18(19,20)21/h3-6,11H,7-10H2,1-2H3
InChIKeyDRLLTGIIWLFNCG-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.92
Rot. Bonds3

About methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate

methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate (PubChem CID 122182537) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate
PubChem CID122182537
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Namemethyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H19F3N4O2/c1-12-11-14(16(26)27-2)23-17(22-12)25-9-7-24(8-10-25)15-6-4-3-5-13(15)18(19,20)21/h3-6,11H,7-10H2,1-2H3
InChIKeyDRLLTGIIWLFNCG-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate (CID 122182537) is methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is DRLLTGIIWLFNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-12-11-14(16(26)27-2)23-17(22-12)25-9-7-24(8-10-25)15-6-4-3-5-13(15)18(19,20)21/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 122182537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).