1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one

C15H19F3N4O — CID 91631591

IUPAC1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C15H19F3N4O/c1-3-4-5-14(23)22-8-6-21(7-9-22)13-10-12(15(16,17)18)19-11(2)20-13/h3,10H,1,4-9H2,2H3
InChIKeyJWVLDUFVZKGHBO-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.42
Rot. Bonds4

About 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one

1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one (PubChem CID 91631591) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
PubChem CID91631591
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C15H19F3N4O/c1-3-4-5-14(23)22-8-6-21(7-9-22)13-10-12(15(16,17)18)19-11(2)20-13/h3,10H,1,4-9H2,2H3
InChIKeyJWVLDUFVZKGHBO-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 91631597
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91892385
furan-3-yl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631637
2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171993086
(2-bromophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631610
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 166606228
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 91631599
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 91631639
1-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]pent-4-en-1-one
CID 100635764
ethyl 4-[4,6-bis(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 2747411
1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 114562180
1-(4-methylphenyl)-4-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 91631587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one (CID 91631591) is 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
The InChIKey is JWVLDUFVZKGHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-3-4-5-14(23)22-8-6-21(7-9-22)13-10-12(15(16,17)18)19-11(2)20-13/h3,10H,1,4-9H2,2H3.
What are the key properties of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one has a molecular weight of 328.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 91631591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).