4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one

C14H14N2O3 — CID 136692126

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc3c(c2)OCCO3)nc[nH]c1=O
InChIInChI=1S/C14H14N2O3/c1-2-10-13(15-8-16-14(10)17)9-3-4-11-12(7-9)19-6-5-18-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyZMSLQBQYJIMKDV-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.77
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 136692126) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID136692126
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc3c(c2)OCCO3)nc[nH]c1=O
InChIInChI=1S/C14H14N2O3/c1-2-10-13(15-8-16-14(10)17)9-3-4-11-12(7-9)19-6-5-18-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyZMSLQBQYJIMKDV-UHFFFAOYSA-N
XLogP1.77
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136692107
4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136692482
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
4-(4-chloro-3-methoxyphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136769434
5-ethyl-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136692282
5-ethyl-4-(3-fluoro-5-methylphenyl)-1H-pyrimidin-6-one
CID 136955627
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-1,2-oxazol-5-amine
CID 43670972
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
4-(2,5-dimethylphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136955513
6-(1,3-benzodioxol-5-yl)-3H-quinazolin-4-one
CID 135858724
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylaminomethyl)-1H-pyridin-2-one
CID 82517574

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one (CID 136692126) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(-c2ccc3c(c2)OCCO3)nc[nH]c1=O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is ZMSLQBQYJIMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-10-13(15-8-16-14(10)17)9-3-4-11-12(7-9)19-6-5-18-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 258.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136692126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).