2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide

C20H21N5O — CID 109314145

IUPAC2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)22-19(26)18-12-13-21-20(24-18)23-16-8-10-17(11-9-16)25(2)3/h4-13H,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyKBWHHSFTBXUXPG-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.85
Rot. Bonds5

About 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide

2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide (PubChem CID 109314145) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
PubChem CID109314145
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)22-19(26)18-12-13-21-20(24-18)23-16-8-10-17(11-9-16)25(2)3/h4-13H,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyKBWHHSFTBXUXPG-UHFFFAOYSA-N
XLogP3.85
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109313398
N-(4-fluorophenyl)-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109314014
2-(3,5-dimethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314095
2-(2-chloroanilino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109316733
N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109317094
N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109316369
N-cyclopentyl-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109298177
2-(3-fluoroanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314152
2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109296454
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
2-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314183
N-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109305595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide (CID 109314145) is 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide?
The InChIKey is KBWHHSFTBXUXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)22-19(26)18-12-13-21-20(24-18)23-16-8-10-17(11-9-16)25(2)3/h4-13H,1-3H3,(H,22,26)(H,21,23,24).
What are the key properties of 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide?
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109314145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).