4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile

C19H23N5O — CID 118190217

IUPAC4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
SMILESCOc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C19H23N5O/c1-23(14-16-5-3-15(13-20)4-6-16)17-8-11-24(12-9-17)18-7-10-21-19(22-18)25-2/h3-7,10,17H,8-9,11-12,14H2,1-2H3
InChIKeySRQPCSHEGGSFOG-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.46
Rot. Bonds5

About 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile

4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile (PubChem CID 118190217) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
PubChem CID118190217
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
SMILESCOc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C19H23N5O/c1-23(14-16-5-3-15(13-20)4-6-16)17-8-11-24(12-9-17)18-7-10-21-19(22-18)25-2/h3-7,10,17H,8-9,11-12,14H2,1-2H3
InChIKeySRQPCSHEGGSFOG-UHFFFAOYSA-N
XLogP2.46
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Msx-122
CID 11687907
4-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 25130235
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
4-(Isopropylamino)-6-phenyl-2-(3-pyridinyl)-5-pyrimidinecarbonitrile
CID 1480459
4-(Isopropylamino)-6-phenyl-2-(4-pyridinyl)-5-pyrimidinecarbonitrile
CID 1480468
2-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 750803
2-(4-Benzylpiperazin-1-yl)pyrimidine
CID 3716622
Pyrimidine, 2-((1-benzyl-4-piperidyl)amino)-
CID 3059129
N-benzyl-2-morpholinopyrimidin-4-amine
CID 46891015
4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 112885084
4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10051123
5-fluoro-N-[[4-[[(5-fluoro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]methyl]-2-methoxypyrimidin-4-amine
CID 49857684

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile (CID 118190217) is 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile is COc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
The InChIKey is SRQPCSHEGGSFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23(14-16-5-3-15(13-20)4-6-16)17-8-11-24(12-9-17)18-7-10-21-19(22-18)25-2/h3-7,10,17H,8-9,11-12,14H2,1-2H3.
What are the key properties of 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 118190217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).