2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine

C20H26N4 — CID 16676135

IUPAC2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine
SMILESC=C(C)CN1CCN(Cc2cnc(-c3ccccc3C)nc2)CC1
InChIInChI=1S/C20H26N4/c1-16(2)14-23-8-10-24(11-9-23)15-18-12-21-20(22-13-18)19-7-5-4-6-17(19)3/h4-7,12-13H,1,8-11,14-15H2,2-3H3
InChIKeyLUAVCIZIBOMJAB-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.15
Rot. Bonds5

About 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine

2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine (PubChem CID 16676135) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine
PubChem CID16676135
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine
SMILESC=C(C)CN1CCN(Cc2cnc(-c3ccccc3C)nc2)CC1
InChIInChI=1S/C20H26N4/c1-16(2)14-23-8-10-24(11-9-23)15-18-12-21-20(22-13-18)19-7-5-4-6-17(19)3/h4-7,12-13H,1,8-11,14-15H2,2-3H3
InChIKeyLUAVCIZIBOMJAB-UHFFFAOYSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine (CID 16676135) is 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine is C=C(C)CN1CCN(Cc2cnc(-c3ccccc3C)nc2)CC1.
What is the InChIKey of 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?
The InChIKey is LUAVCIZIBOMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1-16(2)14-23-8-10-24(11-9-23)15-18-12-21-20(22-13-18)19-7-5-4-6-17(19)3/h4-7,12-13H,1,8-11,14-15H2,2-3H3.
What are the key properties of 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?
2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine has a molecular weight of 322.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 16676135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).