[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate

C17H19N3O6 — CID 40898363

IUPAC[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H19N3O6/c1-9(26-16(23)10-6-5-7-11(8-10)25-4)13(21)12-14(18)19(2)17(24)20(3)15(12)22/h5-9H,18H2,1-4H3/t9-/m0/s1
InChIKeyZYLSKZLKEDULLB-VIFPVBQESA-N
MW361.35 g/mol
LogP0.10
Rot. Bonds5

About [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate

[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 40898363) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID40898363
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H19N3O6/c1-9(26-16(23)10-6-5-7-11(8-10)25-4)13(21)12-14(18)19(2)17(24)20(3)15(12)22/h5-9H,18H2,1-4H3/t9-/m0/s1
InChIKeyZYLSKZLKEDULLB-VIFPVBQESA-N
XLogP0.10
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate with MolForge

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2410558
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 2469228
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
6-amino-5-[2-[(3-methoxyphenyl)methylsulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 49153731
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022
6-amino-5-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55501065
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6086511
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-iodobenzoate
CID 2476680
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 16522210

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate (CID 40898363) is [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is ZYLSKZLKEDULLB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19N3O6/c1-9(26-16(23)10-6-5-7-11(8-10)25-4)13(21)12-14(18)19(2)17(24)20(3)15(12)22/h5-9H,18H2,1-4H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate?
[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate has a molecular weight of 361.35 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 40898363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).