7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H20F2N6 — CID 163348358

IUPAC7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccc(F)cc3F)C(C)C2)n2ncnc2n1
InChIInChI=1S/C18H20F2N6/c1-12-7-17(26-18(23-12)21-11-22-26)25-6-5-24(13(2)9-25)10-14-3-4-15(19)8-16(14)20/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3
InChIKeyIZFXQBXCCRETRQ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.42
Rot. Bonds3

About 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 163348358) has the molecular formula C18H20F2N6 and a molecular weight of 358.40 g/mol. Its IUPAC name is 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID163348358
Molecular FormulaC18H20F2N6
Molecular Weight358.40 g/mol
Exact Mass358.17
IUPAC Name7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccc(F)cc3F)C(C)C2)n2ncnc2n1
InChIInChI=1S/C18H20F2N6/c1-12-7-17(26-18(23-12)21-11-22-26)25-6-5-24(13(2)9-25)10-14-3-4-15(19)8-16(14)20/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3
InChIKeyIZFXQBXCCRETRQ-UHFFFAOYSA-N
XLogP2.42
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 163348358) is 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(Cc3ccc(F)cc3F)C(C)C2)n2ncnc2n1.
What is the InChIKey of 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IZFXQBXCCRETRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6/c1-12-7-17(26-18(23-12)21-11-22-26)25-6-5-24(13(2)9-25)10-14-3-4-15(19)8-16(14)20/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3.
What are the key properties of 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 358.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163348358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).