ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C19H21F3N4O3 — CID 3238796

IUPACethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H21F3N4O3/c1-3-29-18(27)26-9-7-25(8-10-26)17-23-15(12-16(24-17)19(20,21)22)13-5-4-6-14(11-13)28-2/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyHHUUIMGDNKEJNU-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.45
Rot. Bonds4

About ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 3238796) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID3238796
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Nameethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H21F3N4O3/c1-3-29-18(27)26-9-7-25(8-10-26)17-23-15(12-16(24-17)19(20,21)22)13-5-4-6-14(11-13)28-2/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyHHUUIMGDNKEJNU-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-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 3238796) is ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is HHUUIMGDNKEJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-3-29-18(27)26-9-7-25(8-10-26)17-23-15(12-16(24-17)19(20,21)22)13-5-4-6-14(11-13)28-2/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(3-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-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3238796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).