2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine

C16H18F2N4 — CID 154580839

IUPAC2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C16H18F2N4/c1-12-4-5-19-16(20-12)22-8-6-21(7-9-22)11-13-2-3-14(17)15(18)10-13/h2-5,10H,6-9,11H2,1H3
InChIKeyZVPBVAJEDGXDJE-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.39
Rot. Bonds3

About 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine

2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine (PubChem CID 154580839) has the molecular formula C16H18F2N4 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine
PubChem CID154580839
Molecular FormulaC16H18F2N4
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C16H18F2N4/c1-12-4-5-19-16(20-12)22-8-6-21(7-9-22)11-13-2-3-14(17)15(18)10-13/h2-5,10H,6-9,11H2,1H3
InChIKeyZVPBVAJEDGXDJE-UHFFFAOYSA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine
CID 163316237
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 166604628
4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 154580930
1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazine
CID 171912522
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154580953
2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine
CID 155800537
[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 134513916
4-methyl-2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyrimidine
CID 133304383
2-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine
CID 155800426
1-[(3,4-difluorophenyl)methyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90533989
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 15132532
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 154581240

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine (CID 154580839) is 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine is Cc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine?
The InChIKey is ZVPBVAJEDGXDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4/c1-12-4-5-19-16(20-12)22-8-6-21(7-9-22)11-13-2-3-14(17)15(18)10-13/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine?
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine has a molecular weight of 304.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 154580839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).