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

C20H20N2O6 — CID 71653201

IUPAC1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](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/t18-/m1/s1
InChIKeyDSXPQSFFKFGQOO-GOSISDBHSA-N
MW384.39 g/mol
LogP3.06
Rot. Bonds4

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

1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 71653201) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID71653201
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](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/t18-/m1/s1
InChIKeyDSXPQSFFKFGQOO-GOSISDBHSA-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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 71653201) is 1,3-benzodioxol-5-ylmethyl (4S)-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 (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccco2)N(C)C(=O)N1C.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is DSXPQSFFKFGQOO-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl (4S)-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 (4S)-4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71653201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).