4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

C13H18ClF3N4 — CID 106767706

IUPAC4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCC(C)CN1CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H18ClF3N4/c1-9(2)8-20-3-5-21(6-4-20)11-7-10(14)18-12(19-11)13(15,16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyGCGLPAMNSYQWQQ-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.93
Rot. Bonds3

About 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 106767706) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID106767706
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCC(C)CN1CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H18ClF3N4/c1-9(2)8-20-3-5-21(6-4-20)11-7-10(14)18-12(19-11)13(15,16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyGCGLPAMNSYQWQQ-UHFFFAOYSA-N
XLogP2.93
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine (CID 106767706) is 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine is CC(C)CN1CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is GCGLPAMNSYQWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-9(2)8-20-3-5-21(6-4-20)11-7-10(14)18-12(19-11)13(15,16)17/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 322.76 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106767706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).