N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide

C21H21F2N5O — CID 109318417

IUPACN-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H21F2N5O/c1-3-28(4-2)16-8-6-15(7-9-16)25-20(29)19-11-12-24-21(27-19)26-18-10-5-14(22)13-17(18)23/h5-13H,3-4H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyAGXLOKFSKAZJNG-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.60
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide

N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109318417) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide
PubChem CID109318417
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC NameN-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H21F2N5O/c1-3-28(4-2)16-8-6-15(7-9-16)25-20(29)19-11-12-24-21(27-19)26-18-10-5-14(22)13-17(18)23/h5-13H,3-4H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyAGXLOKFSKAZJNG-UHFFFAOYSA-N
XLogP4.60
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.60
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-(2,4-difluoroanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109318014
N-(3-chloro-4-fluorophenyl)-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109317361
2-[4-(diethylamino)anilino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109317672
N-[4-(diethylamino)phenyl]-2-(2,6-dimethylanilino)pyrimidine-4-carboxamide
CID 109315291
N-(2,4-difluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109315022
N-(2,4-difluorophenyl)-2-(2,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109314880
2-anilino-N-[4-(diethylamino)-2-methylphenyl]pyrimidine-4-carboxamide
CID 109313491
6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109359589
2-N-(2,4-difluorophenyl)-4-N,4-N-diethylpyrimidine-2,4-diamine
CID 112899159
N-[4-(diethylamino)phenyl]-N'-(2,4-difluorophenyl)oxamide
CID 108530640
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
N-(2,4-difluorophenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317538

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide (CID 109318417) is N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is AGXLOKFSKAZJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-3-28(4-2)16-8-6-15(7-9-16)25-20(29)19-11-12-24-21(27-19)26-18-10-5-14(22)13-17(18)23/h5-13H,3-4H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide?
N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109318417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).