(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H24N4O6 — CID 41082371

IUPAC(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCN(C(=O)[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24N4O6/c1-31-12-11-26(22(29)18-14-32-16-9-5-6-10-17(16)33-18)19-20(24)27(23(30)25-21(19)28)13-15-7-3-2-4-8-15/h2-10,18H,11-14,24H2,1H3,(H,25,28,30)/t18-/m0/s1
InChIKeyNYMYTQMHRAOULD-SFHVURJKSA-N
MW452.47 g/mol
LogP0.99
Rot. Bonds7

About (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41082371) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41082371
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCN(C(=O)[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24N4O6/c1-31-12-11-26(22(29)18-14-32-16-9-5-6-10-17(16)33-18)19-20(24)27(23(30)25-21(19)28)13-15-7-3-2-4-8-15/h2-10,18H,11-14,24H2,1H3,(H,25,28,30)/t18-/m0/s1
InChIKeyNYMYTQMHRAOULD-SFHVURJKSA-N
XLogP0.99
TPSA128.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)oxolane-2-carboxamide
CID 55337617
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8016898
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-cyclopentyl-N-(2-methoxyethyl)propanamide
CID 26120762
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894400
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26120760
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,5-dimethylfuran-3-carboxamide
CID 26120873
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 42996497
(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 41137228

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41082371) is (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COCCN(C(=O)[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NYMYTQMHRAOULD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-31-12-11-26(22(29)18-14-32-16-9-5-6-10-17(16)33-18)19-20(24)27(23(30)25-21(19)28)13-15-7-3-2-4-8-15/h2-10,18H,11-14,24H2,1H3,(H,25,28,30)/t18-/m0/s1.
What are the key properties of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41082371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).