1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione

C15H12N2O4 — CID 90355396

IUPAC1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O4/c18-11(3-4-12(19)15-16-6-1-7-17-15)10-2-5-13-14(8-10)21-9-20-13/h1-2,5-8H,3-4,9H2
InChIKeyBODKFAHAKQRMKT-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.05
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione (PubChem CID 90355396) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
PubChem CID90355396
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O4/c18-11(3-4-12(19)15-16-6-1-7-17-15)10-2-5-13-14(8-10)21-9-20-13/h1-2,5-8H,3-4,9H2
InChIKeyBODKFAHAKQRMKT-UHFFFAOYSA-N
XLogP2.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione (CID 90355396) is 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione is O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The InChIKey is BODKFAHAKQRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-11(3-4-12(19)15-16-6-1-7-17-15)10-2-5-13-14(8-10)21-9-20-13/h1-2,5-8H,3-4,9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione has a molecular weight of 284.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione is sourced from PubChem (CID 90355396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).