N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide

C21H21N5O — CID 109355856

IUPACN-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cc(Nc2ccc(N3CCCC3)cc2)ncn1
InChIInChI=1S/C21H21N5O/c27-21(25-16-6-2-1-3-7-16)19-14-20(23-15-22-19)24-17-8-10-18(11-9-17)26-12-4-5-13-26/h1-3,6-11,14-15H,4-5,12-13H2,(H,25,27)(H,22,23,24)
InChIKeyLRFMDXOXTKLUHW-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.07
Rot. Bonds5

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

N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109355856) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
PubChem CID109355856
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cc(Nc2ccc(N3CCCC3)cc2)ncn1
InChIInChI=1S/C21H21N5O/c27-21(25-16-6-2-1-3-7-16)19-14-20(23-15-22-19)24-17-8-10-18(11-9-17)26-12-4-5-13-26/h1-3,6-11,14-15H,4-5,12-13H2,(H,25,27)(H,22,23,24)
InChIKeyLRFMDXOXTKLUHW-UHFFFAOYSA-N
XLogP4.07
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.07
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

6-anilino-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109355759
N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356172
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109346582
N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356982
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
N-methyl-N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356484
6-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355799
6-anilino-N-(4-bromophenyl)pyrimidine-4-carboxamide
CID 109355732
6-anilino-N-(4-piperidin-1-ylphenyl)pyridazine-3-carboxamide
CID 109126609
6-anilino-N-pyridin-4-ylpyrimidine-4-carboxamide
CID 167762854

Frequently Asked Questions

What is the IUPAC name of N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (CID 109355856) is N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is O=C(Nc1ccccc1)c1cc(Nc2ccc(N3CCCC3)cc2)ncn1.
What is the InChIKey of N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is LRFMDXOXTKLUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c27-21(25-16-6-2-1-3-7-16)19-14-20(23-15-22-19)24-17-8-10-18(11-9-17)26-12-4-5-13-26/h1-3,6-11,14-15H,4-5,12-13H2,(H,25,27)(H,22,23,24).
What are the key properties of N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109355856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).