1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone

C14H12N2O3 — CID 116832872

IUPAC1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone
SMILESCc1cc2c(cc1C(=O)Cc1ccncn1)OCO2
InChIInChI=1S/C14H12N2O3/c1-9-4-13-14(19-8-18-13)6-11(9)12(17)5-10-2-3-15-7-16-10/h2-4,6-7H,5,8H2,1H3
InChIKeyCSDKXZSYXZDESV-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.94
Rot. Bonds3

About 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone

1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone (PubChem CID 116832872) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone
PubChem CID116832872
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone
SMILESCc1cc2c(cc1C(=O)Cc1ccncn1)OCO2
InChIInChI=1S/C14H12N2O3/c1-9-4-13-14(19-8-18-13)6-11(9)12(17)5-10-2-3-15-7-16-10/h2-4,6-7H,5,8H2,1H3
InChIKeyCSDKXZSYXZDESV-UHFFFAOYSA-N
XLogP1.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone?
The IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone (CID 116832872) is 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone.
What is the SMILES notation for 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone?
The canonical SMILES for 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone is Cc1cc2c(cc1C(=O)Cc1ccncn1)OCO2.
What is the InChIKey of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone?
The InChIKey is CSDKXZSYXZDESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9-4-13-14(19-8-18-13)6-11(9)12(17)5-10-2-3-15-7-16-10/h2-4,6-7H,5,8H2,1H3.
What are the key properties of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone?
1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone has a molecular weight of 256.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 116832872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).