N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide

C27H21N3O6 — CID 18563315

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C27H21N3O6/c1-16-6-9-18(10-7-16)30-26(32)25-24(19-4-2-3-5-20(19)36-25)29(27(30)33)14-23(31)28-13-17-8-11-21-22(12-17)35-15-34-21/h2-12H,13-15H2,1H3,(H,28,31)
InChIKeyXPPRRRNOUUVQOV-UHFFFAOYSA-N
MW483.48 g/mol
LogP3.25
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 18563315) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID18563315
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C27H21N3O6/c1-16-6-9-18(10-7-16)30-26(32)25-24(19-4-2-3-5-20(19)36-25)29(27(30)33)14-23(31)28-13-17-8-11-21-22(12-17)35-15-34-21/h2-12H,13-15H2,1H3,(H,28,31)
InChIKeyXPPRRRNOUUVQOV-UHFFFAOYSA-N
XLogP3.25
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate
CID 18563313
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 16798892
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 20900395
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide
CID 20900392
2-[3-(4-fluorophenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 18563318
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(4-acetylphenyl)-2-[3-(4-fluorophenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 18563331
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]propanamide
CID 87050426
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenyl-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 7207914

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide (CID 18563315) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide is Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is XPPRRRNOUUVQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-16-6-9-18(10-7-16)30-26(32)25-24(19-4-2-3-5-20(19)36-25)29(27(30)33)14-23(31)28-13-17-8-11-21-22(12-17)35-15-34-21/h2-12H,13-15H2,1H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 483.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 18563315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).