5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine

C16H18ClFN4 — CID 166794115

IUPAC5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine
SMILESCc1ncnc(N2CCN(Cc3cccc(F)c3)CC2)c1Cl
InChIInChI=1S/C16H18ClFN4/c1-12-15(17)16(20-11-19-12)22-7-5-21(6-8-22)10-13-3-2-4-14(18)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyLCSCDRPFVTUHAB-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.90
Rot. Bonds3

About 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine

5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine (PubChem CID 166794115) has the molecular formula C16H18ClFN4 and a molecular weight of 320.80 g/mol. Its IUPAC name is 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine
PubChem CID166794115
Molecular FormulaC16H18ClFN4
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC Name5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine
SMILESCc1ncnc(N2CCN(Cc3cccc(F)c3)CC2)c1Cl
InChIInChI=1S/C16H18ClFN4/c1-12-15(17)16(20-11-19-12)22-7-5-21(6-8-22)10-13-3-2-4-14(18)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyLCSCDRPFVTUHAB-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The IUPAC name of 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine (CID 166794115) is 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine is Cc1ncnc(N2CCN(Cc3cccc(F)c3)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The InChIKey is LCSCDRPFVTUHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4/c1-12-15(17)16(20-11-19-12)22-7-5-21(6-8-22)10-13-3-2-4-14(18)9-13/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine has a molecular weight of 320.80 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 166794115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).