4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one

C10H15N3O3S — CID 136956662

IUPAC4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3S/c1-7-11-9(5-10(14)12-7)13-8-3-2-4-17(15,16)6-8/h5,8H,2-4,6H2,1H3,(H2,11,12,13,14)
InChIKeyLDEGXZJQPPSCGE-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.07
Rot. Bonds2

About 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one

4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136956662) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136956662
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3S/c1-7-11-9(5-10(14)12-7)13-8-3-2-4-17(15,16)6-8/h5,8H,2-4,6H2,1H3,(H2,11,12,13,14)
InChIKeyLDEGXZJQPPSCGE-UHFFFAOYSA-N
XLogP0.07
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136956662) is 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NC2CCCS(=O)(=O)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is LDEGXZJQPPSCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7-11-9(5-10(14)12-7)13-8-3-2-4-17(15,16)6-8/h5,8H,2-4,6H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 257.31 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136956662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).