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

C20H22N4O7 — CID 25163352

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O7/c1-2-23(15(25)12-31-19(27)14-11-29-8-9-30-14)16-17(21)24(20(28)22-18(16)26)10-13-6-4-3-5-7-13/h3-7,11H,2,8-10,12,21H2,1H3,(H,22,26,28)
InChIKeyQUSUNMJBQHUFRF-UHFFFAOYSA-N
MW430.42 g/mol
LogP-0.05
Rot. Bonds7

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 25163352) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID25163352
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O7/c1-2-23(15(25)12-31-19(27)14-11-29-8-9-30-14)16-17(21)24(20(28)22-18(16)26)10-13-6-4-3-5-7-13/h3-7,11H,2,8-10,12,21H2,1H3,(H,22,26,28)
InChIKeyQUSUNMJBQHUFRF-UHFFFAOYSA-N
XLogP-0.05
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 5-0.05
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)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 25163352) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-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)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CCN(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)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QUSUNMJBQHUFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7/c1-2-23(15(25)12-31-19(27)14-11-29-8-9-30-14)16-17(21)24(20(28)22-18(16)26)10-13-6-4-3-5-7-13/h3-7,11H,2,8-10,12,21H2,1H3,(H,22,26,28).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 430.42 g/mol, XLogP of -0.05, 7 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)-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 25163352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).