bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate

C22H16N2O8 — CID 10113884

IUPACbis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cc(C(=O)OCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H16N2O8/c25-21(27-8-13-1-3-17-19(5-13)31-11-29-17)15-7-16(24-10-23-15)22(26)28-9-14-2-4-18-20(6-14)32-12-30-18/h1-7,10H,8-9,11-12H2
InChIKeyWSCXXRULRVJTPG-UHFFFAOYSA-N
MW436.38 g/mol
LogP2.65
Rot. Bonds6

About bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate

bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate (PubChem CID 10113884) has the molecular formula C22H16N2O8 and a molecular weight of 436.38 g/mol. Its IUPAC name is bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
PubChem CID10113884
Molecular FormulaC22H16N2O8
Molecular Weight436.38 g/mol
Exact Mass436.09
IUPAC Namebis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cc(C(=O)OCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H16N2O8/c25-21(27-8-13-1-3-17-19(5-13)31-11-29-17)15-7-16(24-10-23-15)22(26)28-9-14-2-4-18-20(6-14)32-12-30-18/h1-7,10H,8-9,11-12H2
InChIKeyWSCXXRULRVJTPG-UHFFFAOYSA-N
XLogP2.65
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate
CID 142851228

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate?
The IUPAC name of bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate (CID 10113884) is bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate.
What is the SMILES notation for bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate?
The canonical SMILES for bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate is O=C(OCc1ccc2c(c1)OCO2)c1cc(C(=O)OCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate?
The InChIKey is WSCXXRULRVJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O8/c25-21(27-8-13-1-3-17-19(5-13)31-11-29-17)15-7-16(24-10-23-15)22(26)28-9-14-2-4-18-20(6-14)32-12-30-18/h1-7,10H,8-9,11-12H2.
What are the key properties of bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate?
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate has a molecular weight of 436.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate is sourced from PubChem (CID 10113884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).