N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide

C23H24F3N5O2 — CID 122288391

IUPACN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H24F3N5O2/c1-4-31(5-2)20-13-15(3)27-22(30-20)29-18-11-9-17(10-12-18)28-21(32)16-7-6-8-19(14-16)33-23(24,25)26/h6-14H,4-5H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyLKCBHDZVZBMFHD-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.53
Rot. Bonds8

About N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 122288391) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide
PubChem CID122288391
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H24F3N5O2/c1-4-31(5-2)20-13-15(3)27-22(30-20)29-18-11-9-17(10-12-18)28-21(32)16-7-6-8-19(14-16)33-23(24,25)26/h6-14H,4-5H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyLKCBHDZVZBMFHD-UHFFFAOYSA-N
XLogP5.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-phenylbenzamide
CID 18566738
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide
CID 122288395
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122296789
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzamide
CID 27537410
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-methoxybenzamide
CID 122296586
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122295692
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzamide
CID 122287334
N-[3-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112924147
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 122288400
3-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287309
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide (CID 122288391) is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide is CCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)n1.
What is the InChIKey of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is LKCBHDZVZBMFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-4-31(5-2)20-13-15(3)27-22(30-20)29-18-11-9-17(10-12-18)28-21(32)16-7-6-8-19(14-16)33-23(24,25)26/h6-14H,4-5H2,1-3H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide?
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 459.47 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122288391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).