2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide

C19H16N4O3 — CID 3043890

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide
SMILESCc1cc(Nc2ccccc2C(N)=O)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H16N4O3/c1-11-8-17(22-14-5-3-2-4-13(14)18(20)24)23-19(21-11)12-6-7-15-16(9-12)26-10-25-15/h2-9H,10H2,1H3,(H2,20,24)(H,21,22,23)
InChIKeyYYNWXEWGZXCIPX-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.02
Rot. Bonds4

About 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide

2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide (PubChem CID 3043890) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide
PubChem CID3043890
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide
SMILESCc1cc(Nc2ccccc2C(N)=O)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H16N4O3/c1-11-8-17(22-14-5-3-2-4-13(14)18(20)24)23-19(21-11)12-6-7-15-16(9-12)26-10-25-15/h2-9H,10H2,1H3,(H2,20,24)(H,21,22,23)
InChIKeyYYNWXEWGZXCIPX-UHFFFAOYSA-N
XLogP3.02
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide (CID 3043890) is 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide is Cc1cc(Nc2ccccc2C(N)=O)nc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide?
The InChIKey is YYNWXEWGZXCIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-11-8-17(22-14-5-3-2-4-13(14)18(20)24)23-19(21-11)12-6-7-15-16(9-12)26-10-25-15/h2-9H,10H2,1H3,(H2,20,24)(H,21,22,23).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide?
2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide has a molecular weight of 348.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 3043890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).