2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile

C22H24N6 — CID 112931745

IUPAC2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2cc(C)nc(Nc3ccccc3C#N)n2)cc1
InChIInChI=1S/C22H24N6/c1-4-28(5-2)19-12-10-18(11-13-19)25-21-14-16(3)24-22(27-21)26-20-9-7-6-8-17(20)15-23/h6-14H,4-5H2,1-3H3,(H2,24,25,26,27)
InChIKeyGQOPRTAVVSYEEI-UHFFFAOYSA-N
MW372.48 g/mol
LogP4.99
Rot. Bonds7

About 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile

2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112931745) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112931745
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2cc(C)nc(Nc3ccccc3C#N)n2)cc1
InChIInChI=1S/C22H24N6/c1-4-28(5-2)19-12-10-18(11-13-19)25-21-14-16(3)24-22(27-21)26-20-9-7-6-8-17(20)15-23/h6-14H,4-5H2,1-3H3,(H2,24,25,26,27)
InChIKeyGQOPRTAVVSYEEI-UHFFFAOYSA-N
XLogP4.99
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
4-N-[4-(diethylamino)phenyl]-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930510
4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194394
N-[4-[[4-(2-cyanoanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112931566
2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931751
2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929147
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739
2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931390
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112931745) is 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile is CCN(CC)c1ccc(Nc2cc(C)nc(Nc3ccccc3C#N)n2)cc1.
What is the InChIKey of 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GQOPRTAVVSYEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-4-28(5-2)19-12-10-18(11-13-19)25-21-14-16(3)24-22(27-21)26-20-9-7-6-8-17(20)15-23/h6-14H,4-5H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 372.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112931745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).