N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide

C23H25N5O — CID 109356982

IUPACN-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1C
InChIInChI=1S/C23H25N5O/c1-16-5-6-19(13-17(16)2)27-23(29)21-14-22(25-15-24-21)26-18-7-9-20(10-8-18)28-11-3-4-12-28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyFSQCFYKBKFLNOZ-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.69
Rot. Bonds5

About N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide

N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109356982) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
PubChem CID109356982
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1C
InChIInChI=1S/C23H25N5O/c1-16-5-6-19(13-17(16)2)27-23(29)21-14-22(25-15-24-21)26-18-7-9-20(10-8-18)28-11-3-4-12-28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyFSQCFYKBKFLNOZ-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-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356172
N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109355856
6-anilino-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109355759
N-(2-methylphenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356024
6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356977
6-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356962
6-(2,3-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109357187
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
6-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356981
N-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109344367
6-(3,4-difluoroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356996
6-(2-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356960

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (CID 109356982) is N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is FSQCFYKBKFLNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-5-6-19(13-17(16)2)27-23(29)21-14-22(25-15-24-21)26-18-7-9-20(10-8-18)28-11-3-4-12-28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
N-(3,4-dimethylphenyl)-6-(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-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109356982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).