[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C14H11Cl3N4O5 — CID 2495487

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C14H11Cl3N4O5/c1-20-11(18)7(12(23)21(2)14(20)25)6(22)4-26-13(24)10-9(17)8(16)5(15)3-19-10/h3H,4,18H2,1-2H3
InChIKeyXYYOPOPJWYUCCA-UHFFFAOYSA-N
MW421.62 g/mol
LogP1.06
Rot. Bonds4

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2495487) has the molecular formula C14H11Cl3N4O5 and a molecular weight of 421.62 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2495487
Molecular FormulaC14H11Cl3N4O5
Molecular Weight421.62 g/mol
Exact Mass419.98
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C14H11Cl3N4O5/c1-20-11(18)7(12(23)21(2)14(20)25)6(22)4-26-13(24)10-9(17)8(16)5(15)3-19-10/h3H,4,18H2,1-2H3
InChIKeyXYYOPOPJWYUCCA-UHFFFAOYSA-N
XLogP1.06
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2344272
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2494573
2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoethyl 5,6-dichloropyridine-3-carboxylate
CID 2508533
2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 3651768
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351704
Ethyl 4-methyl-2-oxo-6-(((3,4,5-trichloropicolinoyl)oxy)methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 24978750
[2-(Benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2122573
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 25162601
(1-Morpholin-4-yl-1-oxopropan-2-yl) 3,4,5-trichloropyridine-2-carboxylate
CID 16277832
[2-(2-Methoxyethylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484884
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4212955
[2-(Cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 5095090

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2495487) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is XYYOPOPJWYUCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4O5/c1-20-11(18)7(12(23)21(2)14(20)25)6(22)4-26-13(24)10-9(17)8(16)5(15)3-19-10/h3H,4,18H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 421.62 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2495487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).