3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile

C22H22N6O — CID 112863108

IUPAC3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cc(Nc3cccc(C#N)c3)ncn2)CC1
InChIInChI=1S/C22H22N6O/c1-29-20-8-3-2-7-19(20)27-9-11-28(12-10-27)22-14-21(24-16-25-22)26-18-6-4-5-17(13-18)15-23/h2-8,13-14,16H,9-12H2,1H3,(H,24,25,26)
InChIKeyLIVNJYZWPCTTME-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.43
Rot. Bonds5

About 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile

3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112863108) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112863108
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cc(Nc3cccc(C#N)c3)ncn2)CC1
InChIInChI=1S/C22H22N6O/c1-29-20-8-3-2-7-19(20)27-9-11-28(12-10-27)22-14-21(24-16-25-22)26-18-6-4-5-17(13-18)15-23/h2-8,13-14,16H,9-12H2,1H3,(H,24,25,26)
InChIKeyLIVNJYZWPCTTME-UHFFFAOYSA-N
XLogP3.43
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863109
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957368
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)pyrimidin-4-amine
CID 112863083
N-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 112863112
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863075
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353175
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)pyrimidin-4-amine
CID 112863144

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (CID 112863108) is 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is COc1ccccc1N1CCN(c2cc(Nc3cccc(C#N)c3)ncn2)CC1.
What is the InChIKey of 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is LIVNJYZWPCTTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-29-20-8-3-2-7-19(20)27-9-11-28(12-10-27)22-14-21(24-16-25-22)26-18-6-4-5-17(13-18)15-23/h2-8,13-14,16H,9-12H2,1H3,(H,24,25,26).
What are the key properties of 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112863108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).