N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide

C23H25N5O — CID 109304416

IUPACN-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(CNC(=O)c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H25N5O/c1-17-5-4-6-18(15-17)16-25-22(29)21-11-12-24-23(27-21)26-19-7-9-20(10-8-19)28-13-2-3-14-28/h4-12,15H,2-3,13-14,16H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyPXNLIDIJPXKYCX-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.06
Rot. Bonds6

About N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide

N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109304416) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
PubChem CID109304416
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(CNC(=O)c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c1
InChIInChI=1S/C23H25N5O/c1-17-5-4-6-18(15-17)16-25-22(29)21-11-12-24-23(27-21)26-19-7-9-20(10-8-19)28-13-2-3-14-28/h4-12,15H,2-3,13-14,16H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyPXNLIDIJPXKYCX-UHFFFAOYSA-N
XLogP4.06
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.06
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-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
N-(2,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109314943
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 47297279
N-[(3-methylphenyl)methyl]-2-(quinolin-8-ylamino)pyrimidine-4-carboxamide
CID 109304422
2-(2-methoxy-5-methylanilino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304398
2-(2,4-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109314728
6-methyl-2-(4-methylanilino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327711
2-anilino-N-benzylpyrimidine-4-carboxamide
CID 109303802
2-[(4-chlorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304314

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide (CID 109304416) is N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is Cc1cccc(CNC(=O)c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is PXNLIDIJPXKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-17-5-4-6-18(15-17)16-25-22(29)21-11-12-24-23(27-21)26-19-7-9-20(10-8-19)28-13-2-3-14-28/h4-12,15H,2-3,13-14,16H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide?
N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109304416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).