2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

C23H25N5O — CID 109314728

IUPAC2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)Nc3ccc(N4CCCC4)cc3)n2)c(C)c1
InChIInChI=1S/C23H25N5O/c1-16-5-10-20(17(2)15-16)26-23-24-12-11-21(27-23)22(29)25-18-6-8-19(9-7-18)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyIQYSHUSDSYPTBT-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.69
Rot. Bonds5

About 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109314728) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109314728
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)Nc3ccc(N4CCCC4)cc3)n2)c(C)c1
InChIInChI=1S/C23H25N5O/c1-16-5-10-20(17(2)15-16)26-23-24-12-11-21(27-23)22(29)25-18-6-8-19(9-7-18)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyIQYSHUSDSYPTBT-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

N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109314943
2-(2,4-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313507
N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 55856932
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109318438
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
2-(2,5-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313508
N-(3-cyanophenyl)-2-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314747
N-(2-bromophenyl)-2-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314730
N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109304416
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (CID 109314728) is 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is Cc1ccc(Nc2nccc(C(=O)Nc3ccc(N4CCCC4)cc3)n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is IQYSHUSDSYPTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-5-10-20(17(2)15-16)26-23-24-12-11-21(27-23)22(29)25-18-6-8-19(9-7-18)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)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 2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109314728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).