4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile

C22H21N5 — CID 1480493

IUPAC4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)CC1
InChIInChI=1S/C22H21N5/c1-26-12-14-27(15-13-26)22-19(16-23)20(17-8-4-2-5-9-17)24-21(25-22)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
InChIKeyPVSSXSWACOFACA-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.43
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile

4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 1480493) has the molecular formula C22H21N5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile
PubChem CID1480493
Molecular FormulaC22H21N5
Molecular Weight355.44 g/mol
Exact Mass355.18
IUPAC Name4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)CC1
InChIInChI=1S/C22H21N5/c1-26-12-14-27(15-13-26)22-19(16-23)20(17-8-4-2-5-9-17)24-21(25-22)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
InChIKeyPVSSXSWACOFACA-UHFFFAOYSA-N
XLogP3.43
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile (CID 1480493) is 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile is CN1CCN(c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is PVSSXSWACOFACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c1-26-12-14-27(15-13-26)22-19(16-23)20(17-8-4-2-5-9-17)24-21(25-22)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile?
4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 355.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1480493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).