N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide

C21H26F3N5O2 — CID 45485018

IUPACN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C21H26F3N5O2/c1-13-12-18(29(2)3)28-20(25-13)27-16-8-6-15(7-9-16)26-19(30)14-4-10-17(11-5-14)31-21(22,23)24/h4-5,10-12,15-16H,6-9H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyIWKUJGHAXCSSRL-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.90
Rot. Bonds6

About N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide (PubChem CID 45485018) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide
PubChem CID45485018
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C21H26F3N5O2/c1-13-12-18(29(2)3)28-20(25-13)27-16-8-6-15(7-9-16)26-19(30)14-4-10-17(11-5-14)31-21(22,23)24/h4-5,10-12,15-16H,6-9H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyIWKUJGHAXCSSRL-UHFFFAOYSA-N
XLogP3.90
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide (CID 45485018) is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is IWKUJGHAXCSSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-13-12-18(29(2)3)28-20(25-13)27-16-8-6-15(7-9-16)26-19(30)14-4-10-17(11-5-14)31-21(22,23)24/h4-5,10-12,15-16H,6-9H2,1-3H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide?
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 437.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 45485018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).