[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H23N3O7 — CID 7861653

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(=O)n(C)c1=O
InChIInChI=1S/C20H23N3O7/c1-11(2)8-23-17(21)16(18(25)22(3)20(23)27)12(24)9-29-19(26)15-10-28-13-6-4-5-7-14(13)30-15/h4-7,11,15H,8-10,21H2,1-3H3/t15-/m1/s1
InChIKeyNNHTVDDYYWFKPF-OAHLLOKOSA-N
MW417.42 g/mol
LogP0.35
Rot. Bonds6

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861653) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7861653
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(=O)n(C)c1=O
InChIInChI=1S/C20H23N3O7/c1-11(2)8-23-17(21)16(18(25)22(3)20(23)27)12(24)9-29-19(26)15-10-28-13-6-4-5-7-14(13)30-15/h4-7,11,15H,8-10,21H2,1-3H3/t15-/m1/s1
InChIKeyNNHTVDDYYWFKPF-OAHLLOKOSA-N
XLogP0.35
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3976756
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 30826799
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4832979
[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] 4-fluorobenzoate
CID 2084006
[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] 3-(2-methoxyphenoxy)propanoate
CID 55317960
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 5162739
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
[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] 4-(trifluoromethyl)benzoate
CID 3893733
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406956

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861653) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is NNHTVDDYYWFKPF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-11(2)8-23-17(21)16(18(25)22(3)20(23)27)12(24)9-29-19(26)15-10-28-13-6-4-5-7-14(13)30-15/h4-7,11,15H,8-10,21H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).