3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C20H16N4O8 — CID 121027581

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C20H16N4O8/c1-30-16-7-12(24(28)29)3-4-14(16)22-18(25)13-8-21-20(27)23(19(13)26)9-11-2-5-15-17(6-11)32-10-31-15/h2-8H,9-10H2,1H3,(H,21,27)(H,22,25)
InChIKeyVWRILTYJVQGNAI-UHFFFAOYSA-N
MW440.37 g/mol
LogP1.48
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027581) has the molecular formula C20H16N4O8 and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027581
Molecular FormulaC20H16N4O8
Molecular Weight440.37 g/mol
Exact Mass440.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C20H16N4O8/c1-30-16-7-12(24(28)29)3-4-14(16)22-18(25)13-8-21-20(27)23(19(13)26)9-11-2-5-15-17(6-11)32-10-31-15/h2-8H,9-10H2,1H3,(H,21,27)(H,22,25)
InChIKeyVWRILTYJVQGNAI-UHFFFAOYSA-N
XLogP1.48
TPSA154.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027425
3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027500
methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate
CID 121027635
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121027420
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide
CID 121027561
N-(2-methoxy-5-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025490
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027577

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027581) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is VWRILTYJVQGNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O8/c1-30-16-7-12(24(28)29)3-4-14(16)22-18(25)13-8-21-20(27)23(19(13)26)9-11-2-5-15-17(6-11)32-10-31-15/h2-8H,9-10H2,1H3,(H,21,27)(H,22,25).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).