[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone

C19H14N2O3 — CID 150347593

IUPAC[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H14N2O3/c1-12-4-2-3-5-14(12)18(22)19-20-9-8-15(21-19)13-6-7-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3
InChIKeyGTAXPHWUJKXOBT-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.41
Rot. Bonds3

About [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone

[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone (PubChem CID 150347593) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
PubChem CID150347593
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H14N2O3/c1-12-4-2-3-5-14(12)18(22)19-20-9-8-15(21-19)13-6-7-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3
InChIKeyGTAXPHWUJKXOBT-UHFFFAOYSA-N
XLogP3.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone (CID 150347593) is [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1nccc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone?
The InChIKey is GTAXPHWUJKXOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-12-4-2-3-5-14(12)18(22)19-20-9-8-15(21-19)13-6-7-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone?
[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone has a molecular weight of 318.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 150347593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).