4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile

C20H20N6 — CID 11256439

IUPAC4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N6/c1-2-17-18(19(22)26-20(23)25-17)15-7-9-16(10-8-15)24-12-14-5-3-13(11-21)4-6-14/h3-10,24H,2,12H2,1H3,(H4,22,23,25,26)
InChIKeyFXWGMDQMRCPBHI-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.35
Rot. Bonds5

About 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile

4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile (PubChem CID 11256439) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile
PubChem CID11256439
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N6/c1-2-17-18(19(22)26-20(23)25-17)15-7-9-16(10-8-15)24-12-14-5-3-13(11-21)4-6-14/h3-10,24H,2,12H2,1H3,(H4,22,23,25,26)
InChIKeyFXWGMDQMRCPBHI-UHFFFAOYSA-N
XLogP3.35
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile (CID 11256439) is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile?
The InChIKey is FXWGMDQMRCPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-2-17-18(19(22)26-20(23)25-17)15-7-9-16(10-8-15)24-12-14-5-3-13(11-21)4-6-14/h3-10,24H,2,12H2,1H3,(H4,22,23,25,26).
What are the key properties of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile?
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 11256439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).