[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C19H20N4O7 — CID 24688035

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O7/c1-22(14(24)11-30-18(26)13-10-28-7-8-29-13)15-16(20)23(19(27)21-17(15)25)9-12-5-3-2-4-6-12/h2-6,10H,7-9,11,20H2,1H3,(H,21,25,27)
InChIKeyCBYRIXVKWJWIIO-UHFFFAOYSA-N
MW416.39 g/mol
LogP-0.44
Rot. Bonds6

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 24688035) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID24688035
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O7/c1-22(14(24)11-30-18(26)13-10-28-7-8-29-13)15-16(20)23(19(27)21-17(15)25)9-12-5-3-2-4-6-12/h2-6,10H,7-9,11,20H2,1H3,(H,21,25,27)
InChIKeyCBYRIXVKWJWIIO-UHFFFAOYSA-N
XLogP-0.44
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 24688035) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is CBYRIXVKWJWIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-22(14(24)11-30-18(26)13-10-28-7-8-29-13)15-16(20)23(19(27)21-17(15)25)9-12-5-3-2-4-6-12/h2-6,10H,7-9,11,20H2,1H3,(H,21,25,27).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 416.39 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 24688035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).