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

C22H22N6 — CID 112898203

IUPAC2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cccc(N2CCN(c3nccc(Nc4ccccc4C#N)n3)CC2)c1
InChIInChI=1S/C22H22N6/c1-17-5-4-7-19(15-17)27-11-13-28(14-12-27)22-24-10-9-21(26-22)25-20-8-3-2-6-18(20)16-23/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyTYCVZTCUMVESGP-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.73
Rot. Bonds4

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

2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112898203) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112898203
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cccc(N2CCN(c3nccc(Nc4ccccc4C#N)n3)CC2)c1
InChIInChI=1S/C22H22N6/c1-17-5-4-7-19(15-17)27-11-13-28(14-12-27)22-24-10-9-21(26-22)25-20-8-3-2-6-18(20)16-23/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyTYCVZTCUMVESGP-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

2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112896544
N-(2,4-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898168
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682
2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112888497
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
N-tert-butyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898153
2-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyrimidin-4-amine
CID 112882024
N-cyclohexyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112884796
N-(2-methoxy-5-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896522
N-(2-ethylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896496
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 112898411
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112891387

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (CID 112898203) is 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is Cc1cccc(N2CCN(c3nccc(Nc4ccccc4C#N)n3)CC2)c1.
What is the InChIKey of 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is TYCVZTCUMVESGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-17-5-4-7-19(15-17)27-11-13-28(14-12-27)22-24-10-9-21(26-22)25-20-8-3-2-6-18(20)16-23/h2-10,15H,11-14H2,1H3,(H,24,25,26).
What are the key properties of 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-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 2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112898203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).