2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one

C16H18N2O3 — CID 136692120

IUPAC2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2ccc3c(c2)OCCO3)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O3/c1-16(2,3)15-17-11(9-14(19)18-15)10-4-5-12-13(8-10)21-7-6-20-12/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyBBIUDOXUNJTTHH-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.51
Rot. Bonds1

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

2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one (PubChem CID 136692120) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one
PubChem CID136692120
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2ccc3c(c2)OCCO3)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O3/c1-16(2,3)15-17-11(9-14(19)18-15)10-4-5-12-13(8-10)21-7-6-20-12/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyBBIUDOXUNJTTHH-UHFFFAOYSA-N
XLogP2.51
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-(4-tert-butylphenyl)-1H-pyrimidin-6-one
CID 136692476
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 116897223
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-oxazole
CID 82127137
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridine
CID 90367961
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
(2S)-2-amino-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-3,3-dimethylbutanamide
CID 119881910
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethoxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925698

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one (CID 136692120) is 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(-c2ccc3c(c2)OCCO3)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one?
The InChIKey is BBIUDOXUNJTTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2,3)15-17-11(9-14(19)18-15)10-4-5-12-13(8-10)21-7-6-20-12/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one has a molecular weight of 286.33 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136692120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).