1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide

C9H11N3O4S — CID 17410584

IUPAC1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide
SMILESC#CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H11N3O4S/c1-4-5-10-17(15,16)7-6-11(2)9(14)12(3)8(7)13/h1,6,10H,5H2,2-3H3
InChIKeyIQWSPHWYZWTLTN-UHFFFAOYSA-N
MW257.27 g/mol
LogP-2.00
Rot. Bonds3

About 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide

1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide (PubChem CID 17410584) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide
PubChem CID17410584
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide
SMILESC#CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H11N3O4S/c1-4-5-10-17(15,16)7-6-11(2)9(14)12(3)8(7)13/h1,6,10H,5H2,2-3H3
InChIKeyIQWSPHWYZWTLTN-UHFFFAOYSA-N
XLogP-2.00
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide (CID 17410584) is 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide is C#CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide?
The InChIKey is IQWSPHWYZWTLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-4-5-10-17(15,16)7-6-11(2)9(14)12(3)8(7)13/h1,6,10H,5H2,2-3H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide?
1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide has a molecular weight of 257.27 g/mol, XLogP of -2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-N-prop-2-ynylpyrimidine-5-sulfonamide is sourced from PubChem (CID 17410584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).