6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide

C21H20F2N4O2 — CID 109372241

IUPAC6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Nc3ccc(F)cc3F)nc(C)n2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-13-25-19(12-20(26-13)27-18-8-5-15(22)11-17(18)23)21(28)24-10-9-14-3-6-16(29-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyMGTQTSGDTMRFKQ-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.79
Rot. Bonds7

About 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide

6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109372241) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109372241
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Nc3ccc(F)cc3F)nc(C)n2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-13-25-19(12-20(26-13)27-18-8-5-15(22)11-17(18)23)21(28)24-10-9-14-3-6-16(29-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyMGTQTSGDTMRFKQ-UHFFFAOYSA-N
XLogP3.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,4-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371993
6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372240
6-anilino-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372217
N-[2-(4-chlorophenyl)ethyl]-6-(2-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109372800
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
N-[2-(4-fluorophenyl)ethyl]-2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109372001
6-(2,4-difluoroanilino)-N-(2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850469
6-(4-fluoroanilino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109371585
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109371210
6-(2,4-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 109122195
6-(2,4-difluoroanilino)-N-(2-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849855

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide (CID 109372241) is 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide is COc1ccc(CCNC(=O)c2cc(Nc3ccc(F)cc3F)nc(C)n2)cc1.
What is the InChIKey of 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is MGTQTSGDTMRFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-13-25-19(12-20(26-13)27-18-8-5-15(22)11-17(18)23)21(28)24-10-9-14-3-6-16(29-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).