2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one

C13H13N3O3S — CID 135933637

IUPAC2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc3c(cc2N)OCCO3)n1
InChIInChI=1S/C13H13N3O3S/c1-7-4-12(17)16-13(15-7)20-11-6-10-9(5-8(11)14)18-2-3-19-10/h4-6H,2-3,14H2,1H3,(H,15,16,17)
InChIKeyOYYIEQGBEYQDEO-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.58
Rot. Bonds2

About 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135933637) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135933637
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc3c(cc2N)OCCO3)n1
InChIInChI=1S/C13H13N3O3S/c1-7-4-12(17)16-13(15-7)20-11-6-10-9(5-8(11)14)18-2-3-19-10/h4-6H,2-3,14H2,1H3,(H,15,16,17)
InChIKeyOYYIEQGBEYQDEO-UHFFFAOYSA-N
XLogP1.58
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1H-indazol-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136728223
3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
CID 135952294
2-(5-aminoquinolin-8-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135876353
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
4-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 137005032
2-(6-amino-5-bromopyrimidin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136996671
4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 136731401
5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 137005031
2-(6-fluoro-2-methylquinolin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 139237306
4-amino-N-ethyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135987401
2-[[5-amino-6-(cyclopropylmethoxy)-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135895322
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135933637) is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2cc3c(cc2N)OCCO3)n1.
What is the InChIKey of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OYYIEQGBEYQDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-4-12(17)16-13(15-7)20-11-6-10-9(5-8(11)14)18-2-3-19-10/h4-6H,2-3,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 291.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135933637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).