N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide

C34H41F3N6O2 — CID 142889122

IUPACN-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide
SMILESCCC(CC)C(=O)c1cc(-c2nc(/N=C(\N)c3ccccc3N)c(C)c(C3CCC(NC(C)=O)CC3)n2)c(C(F)(F)F)cc1C
InChIInChI=1S/C34H41F3N6O2/c1-6-21(7-2)30(45)25-17-26(27(16-18(25)3)34(35,36)37)33-41-29(22-12-14-23(15-13-22)40-20(5)44)19(4)32(43-33)42-31(39)24-10-8-9-11-28(24)38/h8-11,16-17,21-23H,6-7,12-15,38H2,1-5H3,(H,40,44)(H2,39,41,42,43)
InChIKeyIAXRNPPIFDEMFA-UHFFFAOYSA-N
MW622.74 g/mol
LogP7.18
Rot. Bonds9

About N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide

N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide (PubChem CID 142889122) has the molecular formula C34H41F3N6O2 and a molecular weight of 622.74 g/mol. Its IUPAC name is N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide
PubChem CID142889122
Molecular FormulaC34H41F3N6O2
Molecular Weight622.74 g/mol
Exact Mass622.32
IUPAC NameN-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide
SMILESCCC(CC)C(=O)c1cc(-c2nc(/N=C(\N)c3ccccc3N)c(C)c(C3CCC(NC(C)=O)CC3)n2)c(C(F)(F)F)cc1C
InChIInChI=1S/C34H41F3N6O2/c1-6-21(7-2)30(45)25-17-26(27(16-18(25)3)34(35,36)37)33-41-29(22-12-14-23(15-13-22)40-20(5)44)19(4)32(43-33)42-31(39)24-10-8-9-11-28(24)38/h8-11,16-17,21-23H,6-7,12-15,38H2,1-5H3,(H,40,44)(H2,39,41,42,43)
InChIKeyIAXRNPPIFDEMFA-UHFFFAOYSA-N
XLogP7.18
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide (CID 142889122) is N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide is CCC(CC)C(=O)c1cc(-c2nc(/N=C(\N)c3ccccc3N)c(C)c(C3CCC(NC(C)=O)CC3)n2)c(C(F)(F)F)cc1C.
What is the InChIKey of N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide?
The InChIKey is IAXRNPPIFDEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O2/c1-6-21(7-2)30(45)25-17-26(27(16-18(25)3)34(35,36)37)33-41-29(22-12-14-23(15-13-22)40-20(5)44)19(4)32(43-33)42-31(39)24-10-8-9-11-28(24)38/h8-11,16-17,21-23H,6-7,12-15,38H2,1-5H3,(H,40,44)(H2,39,41,42,43).
What are the key properties of N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide?
N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide has a molecular weight of 622.74 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[amino-(2-aminophenyl)methylidene]amino]-2-[5-(2-ethylbutanoyl)-4-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]cyclohexyl]acetamide is sourced from PubChem (CID 142889122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).