1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H17N3O7 — CID 2855520

IUPAC1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H17N3O7/c1-11-17(19(24)28-9-12-5-6-15-16(7-12)30-10-29-15)18(22-20(25)21-11)13-3-2-4-14(8-13)23(26)27/h2-8,18H,9-10H2,1H3,(H2,21,22,25)
InChIKeyILQOPYNFADFQSM-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.69
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855520) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855520
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H17N3O7/c1-11-17(19(24)28-9-12-5-6-15-16(7-12)30-10-29-15)18(22-20(25)21-11)13-3-2-4-14(8-13)23(26)27/h2-8,18H,9-10H2,1H3,(H2,21,22,25)
InChIKeyILQOPYNFADFQSM-UHFFFAOYSA-N
XLogP2.69
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855520) is 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ILQOPYNFADFQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-11-17(19(24)28-9-12-5-6-15-16(7-12)30-10-29-15)18(22-20(25)21-11)13-3-2-4-14(8-13)23(26)27/h2-8,18H,9-10H2,1H3,(H2,21,22,25).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).