1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C20H20N2O6 — CID 71653198

IUPAC1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=O)N1C
InChIInChI=1S/C20H20N2O6/c1-12-17(18(15-5-4-8-25-15)22(3)20(24)21(12)2)19(23)26-10-13-6-7-14-16(9-13)28-11-27-14/h4-9,18H,10-11H2,1-3H3
InChIKeyDSXPQSFFKFGQOO-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.06
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 71653198) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID71653198
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=O)N1C
InChIInChI=1S/C20H20N2O6/c1-12-17(18(15-5-4-8-25-15)22(3)20(24)21(12)2)19(23)26-10-13-6-7-14-16(9-13)28-11-27-14/h4-9,18H,10-11H2,1-3H3
InChIKeyDSXPQSFFKFGQOO-UHFFFAOYSA-N
XLogP3.06
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

3-Methoxybenzyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71653052
3-Methoxybenzyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71653054
1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 71653201
4-Methoxybenzyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71550900
(4-Methoxyphenyl)methyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71653050
4-Methoxybenzyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71653051
(3-Methoxyphenyl)methyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71653053
(3,4-dimethoxyphenyl)methyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 71653195
Benzo[d][1,3]dioxol-5-ylmethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71653196
1,3-Benzodioxol-5-ylmethyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71653197
(3,4-dimethoxyphenyl)methyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71653055
(3,4-Dimethoxyphenyl)methyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71653056

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 71653198) is 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=O)N1C.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is DSXPQSFFKFGQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12-17(18(15-5-4-8-25-15)22(3)20(24)21(12)2)19(23)26-10-13-6-7-14-16(9-13)28-11-27-14/h4-9,18H,10-11H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71653198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).