2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine

C18H22F2N4 — CID 163316237

IUPAC2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(N2CCN(Cc3ccc(F)c(F)c3)CC2)nc(C)c1C
InChIInChI=1S/C18H22F2N4/c1-12-13(2)21-18(22-14(12)3)24-8-6-23(7-9-24)11-15-4-5-16(19)17(20)10-15/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYADYHVYNWNSHSG-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine

2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine (PubChem CID 163316237) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine
PubChem CID163316237
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(N2CCN(Cc3ccc(F)c(F)c3)CC2)nc(C)c1C
InChIInChI=1S/C18H22F2N4/c1-12-13(2)21-18(22-14(12)3)24-8-6-23(7-9-24)11-15-4-5-16(19)17(20)10-15/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYADYHVYNWNSHSG-UHFFFAOYSA-N
XLogP3.00
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine (CID 163316237) is 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine is Cc1nc(N2CCN(Cc3ccc(F)c(F)c3)CC2)nc(C)c1C.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine?
The InChIKey is YADYHVYNWNSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4/c1-12-13(2)21-18(22-14(12)3)24-8-6-23(7-9-24)11-15-4-5-16(19)17(20)10-15/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine?
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine has a molecular weight of 332.40 g/mol, XLogP of 3.00, 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]-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 163316237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).