4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite

C16H14N2O7S-2 — CID 56967750

IUPAC4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite
SMILESCc1cc(C)[nH]c(=O)n1.O=C1C=C(O)c2ccccc2C1=O.O=S([O-])[O-]
InChIInChI=1S/C10H6O3.C6H8N2O.H2O3S/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;1-4-3-5(2)8-6(9)7-4;1-4(2)3/h1-5,11H;3H,1-2H3,(H,7,8,9);(H2,1,2,3)/p-2
InChIKeyFVEDVWCKKFLOTQ-UHFFFAOYSA-L
MW378.36 g/mol
LogP0.73
Rot. Bonds

About 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite

4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite (PubChem CID 56967750) has the molecular formula C16H14N2O7S-2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite.

Molecular Properties

Compound Name4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite
PubChem CID56967750
Molecular FormulaC16H14N2O7S-2
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite
SMILESCc1cc(C)[nH]c(=O)n1.O=C1C=C(O)c2ccccc2C1=O.O=S([O-])[O-]
InChIInChI=1S/C10H6O3.C6H8N2O.H2O3S/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;1-4-3-5(2)8-6(9)7-4;1-4(2)3/h1-5,11H;3H,1-2H3,(H,7,8,9);(H2,1,2,3)/p-2
InChIKeyFVEDVWCKKFLOTQ-UHFFFAOYSA-L
XLogP0.73
TPSA163.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid
CID 105487601
4-hydroxynaphthalene-1,2-dione;5-hydroxynaphthalene-1,2-dione
CID 160751652
2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione
CID 11021338
6-methyl-4-quinolin-8-yl-1H-pyrimidin-2-one
CID 106519681
2-methylnaphthalene-1,4-dione
CID 102070817
4-(3-fluoro-2-methylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 106520134
4,5-dihydroxyanthracene-1,2-dione
CID 18977667
4-anilino-6-methyl-1H-pyrimidin-2-one
CID 13063757
6-(2-hydroxyphenyl)-4-phenoxy-1H-1,3,5-triazin-2-one
CID 135827465
4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one
CID 87594852
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)isoindole-1,3-dione
CID 135463212
sodium 3,4-dioxonaphthalen-1-olate
CID 23703978

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite?
The IUPAC name of 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite (CID 56967750) is 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite.
What is the SMILES notation for 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite?
The canonical SMILES for 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite is Cc1cc(C)[nH]c(=O)n1.O=C1C=C(O)c2ccccc2C1=O.O=S([O-])[O-].
What is the InChIKey of 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite?
The InChIKey is FVEDVWCKKFLOTQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H6O3.C6H8N2O.H2O3S/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;1-4-3-5(2)8-6(9)7-4;1-4(2)3/h1-5,11H;3H,1-2H3,(H,7,8,9);(H2,1,2,3)/p-2.
What are the key properties of 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite?
4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite has a molecular weight of 378.36 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1H-pyrimidin-2-one;4-hydroxynaphthalene-1,2-dione;sulfite is sourced from PubChem (CID 56967750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).