5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H16ClN3O5S — CID 10573591

IUPAC5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2ccccc2Cl)C2C(=O)NC(=S)N=C2N)C(=O)O1
InChIInChI=1S/C17H16ClN3O5S/c1-17(2)25-14(23)11(15(24)26-17)9(7-5-3-4-6-8(7)18)10-12(19)20-16(27)21-13(10)22/h3-6,9-11H,1-2H3,(H3,19,20,21,22,27)
InChIKeyDAWQEIWICDPOOV-UHFFFAOYSA-N
MW409.85 g/mol
LogP1.26
Rot. Bonds3

About 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10573591) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10573591
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2ccccc2Cl)C2C(=O)NC(=S)N=C2N)C(=O)O1
InChIInChI=1S/C17H16ClN3O5S/c1-17(2)25-14(23)11(15(24)26-17)9(7-5-3-4-6-8(7)18)10-12(19)20-16(27)21-13(10)22/h3-6,9-11H,1-2H3,(H3,19,20,21,22,27)
InChIKeyDAWQEIWICDPOOV-UHFFFAOYSA-N
XLogP1.26
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10573591) is 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(c2ccccc2Cl)C2C(=O)NC(=S)N=C2N)C(=O)O1.
What is the InChIKey of 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DAWQEIWICDPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c1-17(2)25-14(23)11(15(24)26-17)9(7-5-3-4-6-8(7)18)10-12(19)20-16(27)21-13(10)22/h3-6,9-11H,1-2H3,(H3,19,20,21,22,27).
What are the key properties of 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 409.85 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-6-oxo-2-sulfanylidene-5H-pyrimidin-5-yl)-(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10573591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).