N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

C23H25N5O — CID 109267034

IUPACN-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C23H25N5O/c1-16-6-5-7-17(2)21(16)27-22(29)18-14-24-23(25-15-18)26-19-8-10-20(11-9-19)28-12-3-4-13-28/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyRWGKXVPAHVURIC-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.69
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109267034) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID109267034
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C23H25N5O/c1-16-6-5-7-17(2)21(16)27-22(29)18-14-24-23(25-15-18)26-19-8-10-20(11-9-19)28-12-3-4-13-28/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyRWGKXVPAHVURIC-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-methylanilino)-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109265440
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268738
N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268626
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270317
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270322
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
5-(2,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109243207
2-(tert-butylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109263034
2-(3-chloroanilino)-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267000

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (CID 109267034) is N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is RWGKXVPAHVURIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-6-5-7-17(2)21(16)27-22(29)18-14-24-23(25-15-18)26-19-8-10-20(11-9-19)28-12-3-4-13-28/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-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-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109267034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).