[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C16H15N3O5 — CID 2998831

IUPAC[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C16H15N3O5/c1-10-6-7-17-16(18-10)19-14(20)9-23-15(21)13-8-22-11-4-2-3-5-12(11)24-13/h2-7,13H,8-9H2,1H3,(H,17,18,19,20)
InChIKeyUQGBDRNPOCRQOW-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.11
Rot. Bonds4

About [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2998831) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2998831
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C16H15N3O5/c1-10-6-7-17-16(18-10)19-14(20)9-23-15(21)13-8-22-11-4-2-3-5-12(11)24-13/h2-7,13H,8-9H2,1H3,(H,17,18,19,20)
InChIKeyUQGBDRNPOCRQOW-UHFFFAOYSA-N
XLogP1.11
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2998831) is [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1.
What is the InChIKey of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is UQGBDRNPOCRQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10-6-7-17-16(18-10)19-14(20)9-23-15(21)13-8-22-11-4-2-3-5-12(11)24-13/h2-7,13H,8-9H2,1H3,(H,17,18,19,20).
What are the key properties of [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2998831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).