2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine

C11H15Cl3N4 — CID 70394813

IUPAC2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine
SMILESCCN1CCN(c2nccc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C11H15Cl3N4/c1-2-17-5-7-18(8-6-17)10-15-4-3-9(16-10)11(12,13)14/h3-4H,2,5-8H2,1H3
InChIKeyQVLOMODCNGIKKS-UHFFFAOYSA-N
MW309.63 g/mol
LogP2.45
Rot. Bonds2

About 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine

2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine (PubChem CID 70394813) has the molecular formula C11H15Cl3N4 and a molecular weight of 309.63 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine
PubChem CID70394813
Molecular FormulaC11H15Cl3N4
Molecular Weight309.63 g/mol
Exact Mass308.04
IUPAC Name2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine
SMILESCCN1CCN(c2nccc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C11H15Cl3N4/c1-2-17-5-7-18(8-6-17)10-15-4-3-9(16-10)11(12,13)14/h3-4H,2,5-8H2,1H3
InChIKeyQVLOMODCNGIKKS-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.63
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
2-(4-ethylpiperazin-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 133365840
4-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888374
2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 133292848
2-(4-ethylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidine
CID 112885063
4-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 44613516
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109302434
N-(2,6-dimethylphenyl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302442
N-(azetidin-3-yl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 144655908
N-(3-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302460
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109302407

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine (CID 70394813) is 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine is CCN1CCN(c2nccc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine?
The InChIKey is QVLOMODCNGIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3N4/c1-2-17-5-7-18(8-6-17)10-15-4-3-9(16-10)11(12,13)14/h3-4H,2,5-8H2,1H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine?
2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine has a molecular weight of 309.63 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine is sourced from PubChem (CID 70394813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).