4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile

C14H15N5 — CID 80822833

IUPAC4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCNc1nc(C)cc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N5/c1-10-7-13(19-14(16-2)18-10)17-9-12-5-3-11(8-15)4-6-12/h3-7H,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyLTFIUZDGPXPQHW-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.31
Rot. Bonds4

About 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile

4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 80822833) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID80822833
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCNc1nc(C)cc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N5/c1-10-7-13(19-14(16-2)18-10)17-9-12-5-3-11(8-15)4-6-12/h3-7H,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyLTFIUZDGPXPQHW-UHFFFAOYSA-N
XLogP2.31
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80821850
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 47267638
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
2-methyl-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
CID 114765767
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112919557
4-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80852205
4-N-[(3-chlorophenyl)methyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80833016
2-[[4-(2-aminoethyl)phenyl]methylamino]-6-methylpyridine-4-carbonitrile
CID 114769974
2-[(4-cyanophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60917666
6-methyl-2-N-[(4-methylphenyl)methyl]-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112916486
2-methyl-6-[(4-nitrophenyl)methylamino]pyridine-4-carbonitrile
CID 114769705

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile (CID 80822833) is 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile is CNc1nc(C)cc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is LTFIUZDGPXPQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-10-7-13(19-14(16-2)18-10)17-9-12-5-3-11(8-15)4-6-12/h3-7H,9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile?
4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 80822833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).