6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide

C21H21F2N5O — CID 109359589

IUPAC6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(Nc2cc(C(=O)Nc3ccc(F)cc3F)ncn2)cc1
InChIInChI=1S/C21H21F2N5O/c1-3-28(4-2)16-8-6-15(7-9-16)26-20-12-19(24-13-25-20)21(29)27-18-10-5-14(22)11-17(18)23/h5-13H,3-4H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyNUDPLKSWJCQLEQ-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.60
Rot. Bonds7

About 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide

6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109359589) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID109359589
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(Nc2cc(C(=O)Nc3ccc(F)cc3F)ncn2)cc1
InChIInChI=1S/C21H21F2N5O/c1-3-28(4-2)16-8-6-15(7-9-16)26-20-12-19(24-13-25-20)21(29)27-18-10-5-14(22)11-17(18)23/h5-13H,3-4H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyNUDPLKSWJCQLEQ-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

N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357981
6-anilino-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355773
6-(2,4-difluoroanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357398
6-(2,4-difluoroanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358027
6-(2,4-difluoroanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356328
6-(4-ethylanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109357328
N-[4-(diethylamino)phenyl]-N'-(2,4-difluorophenyl)oxamide
CID 108530640
N-tert-butyl-6-[4-(diethylamino)anilino]pyrimidine-4-carboxamide
CID 109353919
6-(4-ethylanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109357363
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
6-(4-fluoroanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109357987
6-(2,4-difluoroanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358958

Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide (CID 109359589) is 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide is CCN(CC)c1ccc(Nc2cc(C(=O)Nc3ccc(F)cc3F)ncn2)cc1.
What is the InChIKey of 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is NUDPLKSWJCQLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-3-28(4-2)16-8-6-15(7-9-16)26-20-12-19(24-13-25-20)21(29)27-18-10-5-14(22)11-17(18)23/h5-13H,3-4H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)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 6-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109359589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).