6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide

C21H21FN4O2 — CID 109372240

IUPAC6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Nc3cccc(F)c3)nc(C)n2)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-24-19(13-20(25-14)26-17-5-3-4-16(22)12-17)21(27)23-11-10-15-6-8-18(28-2)9-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyHLGGLKHQCGYWGL-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.65
Rot. Bonds7

About 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide

6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109372240) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109372240
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Nc3cccc(F)c3)nc(C)n2)cc1
InChIInChI=1S/C21H21FN4O2/c1-14-24-19(13-20(25-14)26-17-5-3-4-16(22)12-17)21(27)23-11-10-15-6-8-18(28-2)9-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyHLGGLKHQCGYWGL-UHFFFAOYSA-N
XLogP3.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-anilino-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372217
N-(3-fluorophenyl)-6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109372199
6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372241
6-(4-fluoroanilino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109371585
6-(2,6-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371999
6-[(2-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109369561
6-(3-methoxyanilino)-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109369092
6-(3,4-dimethylanilino)-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109370451
6-(2,4-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371993
6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372162
6-[4-(dimethylamino)anilino]-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371990
N-[2-(4-fluorophenyl)ethyl]-2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109372001

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide (CID 109372240) is 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide is COc1ccc(CCNC(=O)c2cc(Nc3cccc(F)c3)nc(C)n2)cc1.
What is the InChIKey of 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is HLGGLKHQCGYWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-24-19(13-20(25-14)26-17-5-3-4-16(22)12-17)21(27)23-11-10-15-6-8-18(28-2)9-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).