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

C16H20N4O — CID 791317

IUPAC2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H20N4O/c1-21-15-5-2-4-14(12-15)13-19-8-10-20(11-9-19)16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3
InChIKeyQYPBFLGCGTXZRA-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.81
Rot. Bonds4

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

2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 791317) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID791317
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H20N4O/c1-21-15-5-2-4-14(12-15)13-19-8-10-20(11-9-19)16-17-6-3-7-18-16/h2-7,12H,8-11,13H2,1H3
InChIKeyQYPBFLGCGTXZRA-UHFFFAOYSA-N
XLogP1.81
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (CID 791317) is 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is COc1cccc(CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is QYPBFLGCGTXZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-21-15-5-2-4-14(12-15)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-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 284.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 791317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).