3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile

C15H17N5 — CID 80823780

IUPAC3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCNc1ncc(C)c(N(C)Cc2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N5/c1-11-9-18-15(17-2)19-14(11)20(3)10-13-6-4-5-12(7-13)8-16/h4-7,9H,10H2,1-3H3,(H,17,18,19)
InChIKeyXOMSQFSMGDDHOY-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.33
Rot. Bonds4

About 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile

3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 80823780) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID80823780
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCNc1ncc(C)c(N(C)Cc2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N5/c1-11-9-18-15(17-2)19-14(11)20(3)10-13-6-4-5-12(7-13)8-16/h4-7,9H,10H2,1-3H3,(H,17,18,19)
InChIKeyXOMSQFSMGDDHOY-UHFFFAOYSA-N
XLogP2.33
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-ethyl-4-N,5-dimethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 80794156
3-[[methyl-[6-(methylamino)pyrazin-2-yl]amino]methyl]benzonitrile
CID 80823593
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 63728710
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
3-[(2-hydrazinyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile
CID 80918875
5-bromo-4-N-[(3-chlorophenyl)methyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80794306
3-[[methyl-(4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 62968974
6-[benzyl(methyl)amino]-5-methylpyridine-3-carbonitrile
CID 102544753
3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 80918950
3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
CID 64983150

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile (CID 80823780) is 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile is CNc1ncc(C)c(N(C)Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is XOMSQFSMGDDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-11-9-18-15(17-2)19-14(11)20(3)10-13-6-4-5-12(7-13)8-16/h4-7,9H,10H2,1-3H3,(H,17,18,19).
What are the key properties of 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 80823780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).