N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide

C22H24FN5O — CID 109357981

IUPACN-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(Nc3ccc(F)cc3)ncn2)c(C)c1
InChIInChI=1S/C22H24FN5O/c1-4-28(5-2)18-10-11-19(15(3)12-18)27-22(29)20-13-21(25-14-24-20)26-17-8-6-16(23)7-9-17/h6-14H,4-5H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyMMTLNGBFTURHER-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.77
Rot. Bonds7

About N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109357981) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide
PubChem CID109357981
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(Nc3ccc(F)cc3)ncn2)c(C)c1
InChIInChI=1S/C22H24FN5O/c1-4-28(5-2)18-10-11-19(15(3)12-18)27-22(29)20-13-21(25-14-24-20)26-17-8-6-16(23)7-9-17/h6-14H,4-5H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyMMTLNGBFTURHER-UHFFFAOYSA-N
XLogP4.77
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.77
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-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109359589
N-[4-(diethylamino)-2-methylphenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 109338428
6-(benzylamino)-N-[4-(diethylamino)-2-methylphenyl]pyrimidine-4-carboxamide
CID 109346609
N-(2,3-dimethylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357205
1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866700
6-(4-fluoroanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109357987
6-(4-ethylanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109357328
6-(4-chloroanilino)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356798
N-(2,4-dimethylphenyl)-6-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109356805
6-[4-(diethylamino)-2-methylanilino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339796
N-[4-(diethylamino)-2-methylphenyl]-5-(3-fluoroanilino)pyrazine-2-carboxamide
CID 109294376
N-tert-butyl-6-[4-(diethylamino)anilino]pyrimidine-4-carboxamide
CID 109353919

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide (CID 109357981) is N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cc(Nc3ccc(F)cc3)ncn2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is MMTLNGBFTURHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-4-28(5-2)18-10-11-19(15(3)12-18)27-22(29)20-13-21(25-14-24-20)26-17-8-6-16(23)7-9-17/h6-14H,4-5H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-6-(4-fluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109357981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).