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

C22H23N5O — CID 109356172

IUPACN-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)c2cc(Nc3ccc(N4CCCC4)cc3)ncn2)c1
InChIInChI=1S/C22H23N5O/c1-16-5-4-6-18(13-16)26-22(28)20-14-21(24-15-23-20)25-17-7-9-19(10-8-17)27-11-2-3-12-27/h4-10,13-15H,2-3,11-12H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyQSSUHQCNGUZLDE-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.38
Rot. Bonds5

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

N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109356172) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
PubChem CID109356172
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)c2cc(Nc3ccc(N4CCCC4)cc3)ncn2)c1
InChIInChI=1S/C22H23N5O/c1-16-5-4-6-18(13-16)26-22(28)20-14-21(24-15-23-20)25-17-7-9-19(10-8-17)27-11-2-3-12-27/h4-10,13-15H,2-3,11-12H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyQSSUHQCNGUZLDE-UHFFFAOYSA-N
XLogP4.38
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.38
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-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109355856
N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356982
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-(2,3-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109357187
6-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355798
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
N-(3,4-difluorophenyl)-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109356120
6-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355799
N-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109344367
N-methyl-N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356484
6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109346582

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (CID 109356172) is N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is Cc1cccc(NC(=O)c2cc(Nc3ccc(N4CCCC4)cc3)ncn2)c1.
What is the InChIKey of N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is QSSUHQCNGUZLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-16-5-4-6-18(13-16)26-22(28)20-14-21(24-15-23-20)25-17-7-9-19(10-8-17)27-11-2-3-12-27/h4-10,13-15H,2-3,11-12H2,1H3,(H,26,28)(H,23,24,25).
What are the key properties of N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109356172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).