4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine

C13H18ClF3N4 — CID 106767317

IUPAC4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)N1CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H18ClF3N4/c1-12(2,3)21-6-4-20(5-7-21)10-8-9(14)18-11(19-10)13(15,16)17/h8H,4-7H2,1-3H3
InChIKeyKQEDSNBBQDFAPA-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.07
Rot. Bonds1

About 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine

4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine (PubChem CID 106767317) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine
PubChem CID106767317
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)N1CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H18ClF3N4/c1-12(2,3)21-6-4-20(5-7-21)10-8-9(14)18-11(19-10)13(15,16)17/h8H,4-7H2,1-3H3
InChIKeyKQEDSNBBQDFAPA-UHFFFAOYSA-N
XLogP3.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-azaspiro[4.5]decane
CID 106767758
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 106767915
4-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 106767336
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2,6,6-tetramethylmorpholine
CID 106768492
N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 106768259
[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 106767232
4-chloro-6-(2-methylpyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 106767266
1-(2-tert-butyl-6-chloropyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
CID 80953701
methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 106768257
2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 80947034
2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine
CID 80946423
3-(4-tert-butylpiperazin-1-yl)-5-(trifluoromethyl)pyridazine
CID 133059610

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine (CID 106767317) is 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine is CC(C)(C)N1CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine?
The InChIKey is KQEDSNBBQDFAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-12(2,3)21-6-4-20(5-7-21)10-8-9(14)18-11(19-10)13(15,16)17/h8H,4-7H2,1-3H3.
What are the key properties of 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine?
4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine has a molecular weight of 322.76 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106767317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).