5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile

C22H22N6O — CID 154871336

IUPAC5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCc1cc(Oc2ccccc2)nc(N2CCN(Cc3cncc(C#N)c3)CC2)n1
InChIInChI=1S/C22H22N6O/c1-17-11-21(29-20-5-3-2-4-6-20)26-22(25-17)28-9-7-27(8-10-28)16-19-12-18(13-23)14-24-15-19/h2-6,11-12,14-15H,7-10,16H2,1H3
InChIKeyRNFXEJNPPVDDNZ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.17
Rot. Bonds5

About 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile

5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 154871336) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID154871336
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCc1cc(Oc2ccccc2)nc(N2CCN(Cc3cncc(C#N)c3)CC2)n1
InChIInChI=1S/C22H22N6O/c1-17-11-21(29-20-5-3-2-4-6-20)26-22(25-17)28-9-7-27(8-10-28)16-19-12-18(13-23)14-24-15-19/h2-6,11-12,14-15H,7-10,16H2,1H3
InChIKeyRNFXEJNPPVDDNZ-UHFFFAOYSA-N
XLogP3.17
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-6-phenoxy-2-[3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]pyrimidine
CID 154844891
2-[4-(6-chloropyrazin-2-yl)oxypiperidin-1-yl]-4-methyl-6-phenoxypyrimidine
CID 154850968
4,6-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine
CID 12962125
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 17067460
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
4-methyl-2-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]-6-phenoxypyrimidine
CID 154844888
9-(4-methyl-6-phenoxypyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960378
3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122029027
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 42870721
3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 42613897
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 166604628

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile (CID 154871336) is 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile is Cc1cc(Oc2ccccc2)nc(N2CCN(Cc3cncc(C#N)c3)CC2)n1.
What is the InChIKey of 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is RNFXEJNPPVDDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-17-11-21(29-20-5-3-2-4-6-20)26-22(25-17)28-9-7-27(8-10-28)16-19-12-18(13-23)14-24-15-19/h2-6,11-12,14-15H,7-10,16H2,1H3.
What are the key properties of 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154871336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).