2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine

C16H20N4 — CID 750803

IUPAC2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCc1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H20N4/c1-14-4-2-5-15(12-14)13-19-8-10-20(11-9-19)16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3
InChIKeyZPHRBLOZWQWYTK-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.11
Rot. Bonds3

About 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 750803) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID750803
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCc1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H20N4/c1-14-4-2-5-15(12-14)13-19-8-10-20(11-9-19)16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3
InChIKeyZPHRBLOZWQWYTK-UHFFFAOYSA-N
XLogP2.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine (CID 750803) is 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine is Cc1cccc(CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is ZPHRBLOZWQWYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-14-4-2-5-15(12-14)13-19-8-10-20(11-9-19)16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 268.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 750803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).