methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate

C18H19F3N4O5 — CID 2809619

IUPACmethyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc(N(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O5/c1-25(2)17-22-8-10(14(24-17)18(19,20)21)15(26)23-11-7-13(29-4)12(28-3)6-9(11)16(27)30-5/h6-8H,1-5H3,(H,23,26)
InChIKeyIYHKECFIUFCWQT-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate (PubChem CID 2809619) has the molecular formula C18H19F3N4O5 and a molecular weight of 428.37 g/mol. Its IUPAC name is methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate
PubChem CID2809619
Molecular FormulaC18H19F3N4O5
Molecular Weight428.37 g/mol
Exact Mass428.13
IUPAC Namemethyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc(N(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O5/c1-25(2)17-22-8-10(14(24-17)18(19,20)21)15(26)23-11-7-13(29-4)12(28-3)6-9(11)16(27)30-5/h6-8H,1-5H3,(H,23,26)
InChIKeyIYHKECFIUFCWQT-UHFFFAOYSA-N
XLogP2.62
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate (CID 2809619) is methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc(N(C)C)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is IYHKECFIUFCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5/c1-25(2)17-22-8-10(14(24-17)18(19,20)21)15(26)23-11-7-13(29-4)12(28-3)6-9(11)16(27)30-5/h6-8H,1-5H3,(H,23,26).
What are the key properties of methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 428.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(dimethylamino)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 2809619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).