N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide

C23H25N5O — CID 109314943

IUPACN-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H25N5O/c1-16-5-6-17(2)21(15-16)26-22(29)20-11-12-24-23(27-20)25-18-7-9-19(10-8-18)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyITFRHQFOVBMARO-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.69
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide

N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109314943) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
PubChem CID109314943
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H25N5O/c1-16-5-6-17(2)21(15-16)26-22(29)20-11-12-24-23(27-20)25-18-7-9-19(10-8-18)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyITFRHQFOVBMARO-UHFFFAOYSA-N
XLogP4.69
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.69
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-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109314728
N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109304416
N-cyclohexyl-2-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109298915
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109318438
N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
N-(3,4-dichlorophenyl)-2-(2,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109314882
6-methyl-2-(4-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109335106
N-(4-bromophenyl)-2-(2,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109314848
N-(2,5-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282282
2-(2,5-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313508
methyl 3-[[4-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314939
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (CID 109314943) is N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is Cc1ccc(C)c(NC(=O)c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is ITFRHQFOVBMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-5-6-17(2)21(15-16)26-22(29)20-11-12-24-23(27-20)25-18-7-9-19(10-8-18)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H,26,29)(H,24,25,27).
What are the key properties of N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109314943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).