N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

C20H18N6O — CID 109359568

IUPACN-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(C#N)cc3)ncn2)cc1
InChIInChI=1S/C20H18N6O/c1-26(2)17-9-7-15(8-10-17)24-19-11-18(22-13-23-19)20(27)25-16-5-3-14(12-21)4-6-16/h3-11,13H,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyICITXIOUYTWFTI-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.41
Rot. Bonds5

About N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (PubChem CID 109359568) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
PubChem CID109359568
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(C#N)cc3)ncn2)cc1
InChIInChI=1S/C20H18N6O/c1-26(2)17-9-7-15(8-10-17)24-19-11-18(22-13-23-19)20(27)25-16-5-3-14(12-21)4-6-16/h3-11,13H,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyICITXIOUYTWFTI-UHFFFAOYSA-N
XLogP3.41
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.41
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

N-(4-bromophenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358687
N-(4-cyanophenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357985
6-(4-cyanoanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112850950
6-(4-cyanoanilino)-N-(3,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357075
N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109357788
6-(4-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359086
6-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356981
5-(4-cyanoanilino)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109200559
N-(3-chlorophenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358217
N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109358564
6-(4-acetamidoanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109359458
6-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344404

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (CID 109359568) is N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is CN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(C#N)cc3)ncn2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The InChIKey is ICITXIOUYTWFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-26(2)17-9-7-15(8-10-17)24-19-11-18(22-13-23-19)20(27)25-16-5-3-14(12-21)4-6-16/h3-11,13H,1-2H3,(H,25,27)(H,22,23,24).
What are the key properties of N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109359568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).