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

C17H22N4O2 — CID 3504101

IUPAC2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CN2CCN(c3ncccn3)CC2)c1OC
InChIInChI=1S/C17H22N4O2/c1-22-15-6-3-5-14(16(15)23-2)13-20-9-11-21(12-10-20)17-18-7-4-8-19-17/h3-8H,9-13H2,1-2H3
InChIKeyOPSRNCXTLACAOH-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.82
Rot. Bonds5

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

2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 3504101) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID3504101
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CN2CCN(c3ncccn3)CC2)c1OC
InChIInChI=1S/C17H22N4O2/c1-22-15-6-3-5-14(16(15)23-2)13-20-9-11-21(12-10-20)17-18-7-4-8-19-17/h3-8H,9-13H2,1-2H3
InChIKeyOPSRNCXTLACAOH-UHFFFAOYSA-N
XLogP1.82
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine (CID 3504101) is 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine is COc1cccc(CN2CCN(c3ncccn3)CC2)c1OC.
What is the InChIKey of 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is OPSRNCXTLACAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-22-15-6-3-5-14(16(15)23-2)13-20-9-11-21(12-10-20)17-18-7-4-8-19-17/h3-8H,9-13H2,1-2H3.
What are the key properties of 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 314.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 3504101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).