4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

C15H17N5 — CID 80981793

IUPAC4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1nc(NC)c(C)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N5/c1-4-13-19-14(17-3)10(2)15(20-13)18-12-7-5-11(9-16)6-8-12/h5-8H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyZDCDUIPBKAYZMM-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.00
Rot. Bonds4

About 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 80981793) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID80981793
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1nc(NC)c(C)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N5/c1-4-13-19-14(17-3)10(2)15(20-13)18-12-7-5-11(9-16)6-8-12/h5-8H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyZDCDUIPBKAYZMM-UHFFFAOYSA-N
XLogP3.00
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-ethylphenyl)-6-N,5-dimethyl-2-propylpyrimidine-4,6-diamine
CID 80982111
4-N-(3-bromo-4-chlorophenyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80992119
4-N-(4-bromo-3-chlorophenyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 107617789
2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80986630
4-N-(4-ethoxyphenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80769010
2-ethyl-6-N,5-dimethyl-4-N-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine
CID 80992962
4-N-[3-(dimethylamino)phenyl]-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 115379613
2-ethyl-5-methyl-4-N-(4-methylphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80980584
4-N-(2-chloro-4-methylphenyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80976266
6-chloro-2-ethyl-5-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 80970680
3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80982732
4-N-(2,5-dimethylphenyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80977275

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (CID 80981793) is 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is CCc1nc(NC)c(C)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ZDCDUIPBKAYZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-4-13-19-14(17-3)10(2)15(20-13)18-12-7-5-11(9-16)6-8-12/h5-8H,4H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80981793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).