ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C19H21F3N4O3 — CID 2987464

IUPACethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H21F3N4O3/c1-3-29-18(27)26-10-8-25(9-11-26)17-23-15(12-16(24-17)19(20,21)22)13-4-6-14(28-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyWULFBKKDXXWXFR-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.45
Rot. Bonds4

About ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 2987464) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID2987464
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H21F3N4O3/c1-3-29-18(27)26-10-8-25(9-11-26)17-23-15(12-16(24-17)19(20,21)22)13-4-6-14(28-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyWULFBKKDXXWXFR-UHFFFAOYSA-N
XLogP3.45
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 2987464) is ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is WULFBKKDXXWXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-3-29-18(27)26-10-8-25(9-11-26)17-23-15(12-16(24-17)19(20,21)22)13-4-6-14(28-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2987464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).