4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile

C22H22N6 — CID 112898145

IUPAC4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cccc(N2CCN(c3ccnc(Nc4ccc(C#N)cc4)n3)CC2)c1
InChIInChI=1S/C22H22N6/c1-17-3-2-4-20(15-17)27-11-13-28(14-12-27)21-9-10-24-22(26-21)25-19-7-5-18(16-23)6-8-19/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyHXLLNMYPDWIXGZ-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.73
Rot. Bonds4

About 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112898145) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112898145
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cccc(N2CCN(c3ccnc(Nc4ccc(C#N)cc4)n3)CC2)c1
InChIInChI=1S/C22H22N6/c1-17-3-2-4-20(15-17)27-11-13-28(14-12-27)21-9-10-24-22(26-21)25-19-7-5-18(16-23)6-8-19/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyHXLLNMYPDWIXGZ-UHFFFAOYSA-N
XLogP3.73
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112898122
4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
CID 109216036
4-(4-ethylpiperazin-1-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 112888269
N-(4-cyanophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310358
N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896430
N-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896423
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
(2-anilinopyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109310370
4-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 112887479
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270
4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914293
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890119

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile (CID 112898145) is 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile is Cc1cccc(N2CCN(c3ccnc(Nc4ccc(C#N)cc4)n3)CC2)c1.
What is the InChIKey of 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is HXLLNMYPDWIXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-17-3-2-4-20(15-17)27-11-13-28(14-12-27)21-9-10-24-22(26-21)25-19-7-5-18(16-23)6-8-19/h2-10,15H,11-14H2,1H3,(H,24,25,26).
What are the key properties of 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112898145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).