[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate

C20H25N3O6 — CID 7587912

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C20H25N3O6/c1-12(2)9-23-17(21)16(18(25)22(3)20(23)27)15(24)11-29-19(26)14-7-5-13(6-8-14)10-28-4/h5-8,12H,9-11,21H2,1-4H3
InChIKeyNQBXJNAWGDPUGM-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.97
Rot. Bonds8

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 7587912) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID7587912
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C20H25N3O6/c1-12(2)9-23-17(21)16(18(25)22(3)20(23)27)15(24)11-29-19(26)14-7-5-13(6-8-14)10-28-4/h5-8,12H,9-11,21H2,1-4H3
InChIKeyNQBXJNAWGDPUGM-UHFFFAOYSA-N
XLogP0.97
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate with MolForge

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Related Compounds

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3893733
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2486606
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 3975274
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-bromobenzoate
CID 3285427
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764111
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870757
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2103460
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3906039
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734751
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzamidobenzoate
CID 30115727
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42979154

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 7587912) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The InChIKey is NQBXJNAWGDPUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-12(2)9-23-17(21)16(18(25)22(3)20(23)27)15(24)11-29-19(26)14-7-5-13(6-8-14)10-28-4/h5-8,12H,9-11,21H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 403.44 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7587912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).