N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide

C22H22F3N5O2 — CID 121075086

IUPACN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-14-13-19(29-17-7-9-18(32-2)10-8-17)30-21(28-14)27-12-11-26-20(31)15-3-5-16(6-4-15)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyHARDYKGHKFKFGK-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.40
Rot. Bonds8

About N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 121075086) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID121075086
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-14-13-19(29-17-7-9-18(32-2)10-8-17)30-21(28-14)27-12-11-26-20(31)15-3-5-16(6-4-15)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyHARDYKGHKFKFGK-UHFFFAOYSA-N
XLogP4.40
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122294733
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxybenzamide
CID 50947492
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 121075086) is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HARDYKGHKFKFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14-13-19(29-17-7-9-18(32-2)10-8-17)30-21(28-14)27-12-11-26-20(31)15-3-5-16(6-4-15)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 445.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 121075086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).