3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile

C14H15N5 — CID 80824345

IUPAC3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
SMILESCCNc1nccc(N(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C14H15N5/c1-3-16-14-17-8-7-13(18-14)19(2)12-6-4-5-11(9-12)10-15/h4-9H,3H2,1-2H3,(H,16,17,18)
InChIKeyVZKDHNUEUCEZGU-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.55
Rot. Bonds4

About 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile

3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile (PubChem CID 80824345) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
PubChem CID80824345
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
SMILESCCNc1nccc(N(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C14H15N5/c1-3-16-14-17-8-7-13(18-14)19(2)12-6-4-5-11(9-12)10-15/h4-9H,3H2,1-2H3,(H,16,17,18)
InChIKeyVZKDHNUEUCEZGU-UHFFFAOYSA-N
XLogP2.55
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(ethylamino)-4-pyridinyl]methyl-methylamino]benzonitrile
CID 62981075
4-N-(3-fluorophenyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80817609
3-[(5-amino-6-ethoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981428
3-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]-methylamino]benzonitrile
CID 102758060
2-N-ethyl-4-N-(2-fluorophenyl)-4-N-methylpyrimidine-2,4-diamine
CID 80817458
3-[methyl(quinoxalin-2-yl)amino]benzonitrile
CID 62982621
2-N-ethyl-4-N-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 80846765
3-[methyl(pyrazolo[1,5-a]pyrimidin-5-yl)amino]benzonitrile
CID 115372194
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
2-N,4-N,4-N-triethylpyrimidine-2,4-diamine
CID 80766535
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
The IUPAC name of 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile (CID 80824345) is 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile.
What is the SMILES notation for 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
The canonical SMILES for 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile is CCNc1nccc(N(C)c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
The InChIKey is VZKDHNUEUCEZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-3-16-14-17-8-7-13(18-14)19(2)12-6-4-5-11(9-12)10-15/h4-9H,3H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile is sourced from PubChem (CID 80824345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).