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

C22H22N2O7 — CID 2855873

IUPAC1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H22N2O7/c1-12-19(21(25)29-10-13-4-6-16-18(8-13)31-11-30-16)20(24-22(26)23-12)14-5-7-15(27-2)17(9-14)28-3/h4-9,20H,10-11H2,1-3H3,(H2,23,24,26)
InChIKeyZJDBVOMWHHMFEY-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.80
Rot. Bonds6

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

1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855873) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855873
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H22N2O7/c1-12-19(21(25)29-10-13-4-6-16-18(8-13)31-11-30-16)20(24-22(26)23-12)14-5-7-15(27-2)17(9-14)28-3/h4-9,20H,10-11H2,1-3H3,(H2,23,24,26)
InChIKeyZJDBVOMWHHMFEY-UHFFFAOYSA-N
XLogP2.80
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855873) is 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZJDBVOMWHHMFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-12-19(21(25)29-10-13-4-6-16-18(8-13)31-11-30-16)20(24-22(26)23-12)14-5-7-15(27-2)17(9-14)28-3/h4-9,20H,10-11H2,1-3H3,(H2,23,24,26).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 2.80, 6 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 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).