methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate

C15H14F3N5O5 — CID 100975558

IUPACmethyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1N(C(N)=O)c1nc(OC)cc(OC)n1
InChIInChI=1S/C15H14F3N5O5/c1-26-9-6-10(27-2)22-14(21-9)23(13(19)25)11-7(12(24)28-3)4-5-8(20-11)15(16,17)18/h4-6H,1-3H3,(H2,19,25)
InChIKeyGTGWYNJXQLSSQM-UHFFFAOYSA-N
MW401.30 g/mol
LogP1.91
Rot. Bonds5

About methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 100975558) has the molecular formula C15H14F3N5O5 and a molecular weight of 401.30 g/mol. Its IUPAC name is methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID100975558
Molecular FormulaC15H14F3N5O5
Molecular Weight401.30 g/mol
Exact Mass401.09
IUPAC Namemethyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1N(C(N)=O)c1nc(OC)cc(OC)n1
InChIInChI=1S/C15H14F3N5O5/c1-26-9-6-10(27-2)22-14(21-9)23(13(19)25)11-7(12(24)28-3)4-5-8(20-11)15(16,17)18/h4-6H,1-3H3,(H2,19,25)
InChIKeyGTGWYNJXQLSSQM-UHFFFAOYSA-N
XLogP1.91
TPSA129.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 100975558) is methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1N(C(N)=O)c1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GTGWYNJXQLSSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O5/c1-26-9-6-10(27-2)22-14(21-9)23(13(19)25)11-7(12(24)28-3)4-5-8(20-11)15(16,17)18/h4-6H,1-3H3,(H2,19,25).
What are the key properties of methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 100975558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).