N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide

C22H22N6O — CID 109270313

IUPACN-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
SMILESCCN(CC)c1ccc(Nc2ncc(C(=O)Nc3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C22H22N6O/c1-3-28(4-2)20-11-9-19(10-12-20)27-22-24-14-17(15-25-22)21(29)26-18-7-5-16(13-23)6-8-18/h5-12,14-15H,3-4H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyFGQAIFLUVXXQFK-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.19
Rot. Bonds7

About N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide

N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 109270313) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
PubChem CID109270313
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
SMILESCCN(CC)c1ccc(Nc2ncc(C(=O)Nc3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C22H22N6O/c1-3-28(4-2)20-11-9-19(10-12-20)27-22-24-14-17(15-25-22)21(29)26-18-7-5-16(13-23)6-8-18/h5-12,14-15H,3-4H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyFGQAIFLUVXXQFK-UHFFFAOYSA-N
XLogP4.19
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.19
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-cyanoanilino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262455
N-(4-cyanophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270050
4-(4-cyanoanilino)-N-[4-(diethylamino)phenyl]pyridine-2-carboxamide
CID 109222360
2-[benzyl(ethyl)amino]-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109258516
N-(4-cyanophenyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109264744
N-cyclopropyl-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 109247409
2-(3-acetylanilino)-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109270091
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 109269995
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270322
2-[4-(diethylamino)anilino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 109251441
2-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252849
N-tert-butyl-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109262951

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide (CID 109270313) is N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide is CCN(CC)c1ccc(Nc2ncc(C(=O)Nc3ccc(C#N)cc3)cn2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is FGQAIFLUVXXQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-3-28(4-2)20-11-9-19(10-12-20)27-22-24-14-17(15-25-22)21(29)26-18-7-5-16(13-23)6-8-18/h5-12,14-15H,3-4H2,1-2H3,(H,26,29)(H,24,25,27).
What are the key properties of N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide?
N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109270313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).