4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

C13H18ClF3N4 — CID 80945618

IUPAC4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCC(C)c1nc(Cl)cc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H18ClF3N4/c1-9(2)12-18-10(14)7-11(19-12)21-5-3-20(4-6-21)8-13(15,16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyWLYDYUPIINLXBO-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.94
Rot. Bonds3

About 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 80945618) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID80945618
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCC(C)c1nc(Cl)cc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H18ClF3N4/c1-9(2)12-18-10(14)7-11(19-12)21-5-3-20(4-6-21)8-13(15,16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyWLYDYUPIINLXBO-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 80945618) is 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is CC(C)c1nc(Cl)cc(N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is WLYDYUPIINLXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-9(2)12-18-10(14)7-11(19-12)21-5-3-20(4-6-21)8-13(15,16)17/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine has a molecular weight of 322.76 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 80945618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).