2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile

C22H24N6 — CID 112867162

IUPAC2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2cc(Nc3ccccc3C#N)ncn2)c(C)c1
InChIInChI=1S/C22H24N6/c1-4-28(5-2)18-10-11-19(16(3)12-18)26-21-13-22(25-15-24-21)27-20-9-7-6-8-17(20)14-23/h6-13,15H,4-5H2,1-3H3,(H2,24,25,26,27)
InChIKeyDJSLSFNPGFEPKU-UHFFFAOYSA-N
MW372.48 g/mol
LogP4.99
Rot. Bonds7

About 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile

2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112867162) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112867162
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2cc(Nc3ccccc3C#N)ncn2)c(C)c1
InChIInChI=1S/C22H24N6/c1-4-28(5-2)18-10-11-19(16(3)12-18)26-21-13-22(25-15-24-21)27-20-9-7-6-8-17(20)14-23/h6-13,15H,4-5H2,1-3H3,(H2,24,25,26,27)
InChIKeyDJSLSFNPGFEPKU-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

1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866700
6-[4-(diethylamino)-2-methylanilino]-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109356508
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine
CID 112856510
2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 172624343
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931745
2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112859839
4-N,6-N-bis(2-methylphenyl)pyrimidine-4,6-diamine
CID 112864815
6-[4-(diethylamino)-2-methylanilino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339796
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902163
N-(2-cyanophenyl)-2-[4-(diethylamino)anilino]pyridine-4-carboxamide
CID 109178717

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile (CID 112867162) is 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile is CCN(CC)c1ccc(Nc2cc(Nc3ccccc3C#N)ncn2)c(C)c1.
What is the InChIKey of 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DJSLSFNPGFEPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-4-28(5-2)18-10-11-19(16(3)12-18)26-21-13-22(25-15-24-21)27-20-9-7-6-8-17(20)14-23/h6-13,15H,4-5H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile?
2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-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-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112867162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).