4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine

C25H26ClF3N6O2 — CID 91303326

IUPAC4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine
SMILESCC1CN(c2ncccc2Cl)CCN1c1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H26ClF3N6O2/c1-17-16-34(23-20(26)6-3-7-30-23)8-9-35(17)22-15-21(31-24(32-22)33-10-12-36-13-11-33)18-4-2-5-19(14-18)37-25(27,28)29/h2-7,14-15,17H,8-13,16H2,1H3
InChIKeyBAVSUPVIRSHFQN-UHFFFAOYSA-N
MW534.97 g/mol
LogP4.64
Rot. Bonds5

About 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine

4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine (PubChem CID 91303326) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine
PubChem CID91303326
Molecular FormulaC25H26ClF3N6O2
Molecular Weight534.97 g/mol
Exact Mass534.18
IUPAC Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine
SMILESCC1CN(c2ncccc2Cl)CCN1c1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H26ClF3N6O2/c1-17-16-34(23-20(26)6-3-7-30-23)8-9-35(17)22-15-21(31-24(32-22)33-10-12-36-13-11-33)18-4-2-5-19(14-18)37-25(27,28)29/h2-7,14-15,17H,8-13,16H2,1H3
InChIKeyBAVSUPVIRSHFQN-UHFFFAOYSA-N
XLogP4.64
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine (CID 91303326) is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine is CC1CN(c2ncccc2Cl)CCN1c1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine?
The InChIKey is BAVSUPVIRSHFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c1-17-16-34(23-20(26)6-3-7-30-23)8-9-35(17)22-15-21(31-24(32-22)33-10-12-36-13-11-33)18-4-2-5-19(14-18)37-25(27,28)29/h2-7,14-15,17H,8-13,16H2,1H3.
What are the key properties of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine?
4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine has a molecular weight of 534.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 91303326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).