methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate

C26H28F3N5O3 — CID 59514495

IUPACmethyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C26H28F3N5O3/c1-33(2)23-20(15-22(35)37-5)24(34(3)4)32-21(31-23)14-16-6-12-19(13-7-16)30-25(36)17-8-10-18(11-9-17)26(27,28)29/h6-13H,14-15H2,1-5H3,(H,30,36)
InChIKeyHZCHLBURTNBJGU-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.19
Rot. Bonds8

About methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate

methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate (PubChem CID 59514495) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate
PubChem CID59514495
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Namemethyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C26H28F3N5O3/c1-33(2)23-20(15-22(35)37-5)24(34(3)4)32-21(31-23)14-16-6-12-19(13-7-16)30-25(36)17-8-10-18(11-9-17)26(27,28)29/h6-13H,14-15H2,1-5H3,(H,30,36)
InChIKeyHZCHLBURTNBJGU-UHFFFAOYSA-N
XLogP4.19
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate (CID 59514495) is methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate is COC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C.
What is the InChIKey of methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate?
The InChIKey is HZCHLBURTNBJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-33(2)23-20(15-22(35)37-5)24(34(3)4)32-21(31-23)14-16-6-12-19(13-7-16)30-25(36)17-8-10-18(11-9-17)26(27,28)29/h6-13H,14-15H2,1-5H3,(H,30,36).
What are the key properties of methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate?
methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate has a molecular weight of 515.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 59514495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).