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

C20H18N2O5 — CID 2855400

IUPAC1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1
InChIInChI=1S/C20H18N2O5/c1-12-17(18(22-20(24)21-12)14-5-3-2-4-6-14)19(23)25-10-13-7-8-15-16(9-13)27-11-26-15/h2-9,18H,10-11H2,1H3,(H2,21,22,24)
InChIKeyZCODHUILFDVDJC-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.79
Rot. Bonds4

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

1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855400) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855400
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1
InChIInChI=1S/C20H18N2O5/c1-12-17(18(22-20(24)21-12)14-5-3-2-4-6-14)19(23)25-10-13-7-8-15-16(9-13)27-11-26-15/h2-9,18H,10-11H2,1H3,(H2,21,22,24)
InChIKeyZCODHUILFDVDJC-UHFFFAOYSA-N
XLogP2.79
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855400) is 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZCODHUILFDVDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-17(18(22-20(24)21-12)14-5-3-2-4-6-14)19(23)25-10-13-7-8-15-16(9-13)27-11-26-15/h2-9,18H,10-11H2,1H3,(H2,21,22,24).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).