2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride

C11H10ClN3O4S — CID 82915418

IUPAC2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride
SMILESO=c1[nH]c(=O)n(CCc2ccncc2)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H10ClN3O4S/c12-20(18,19)9-7-15(11(17)14-10(9)16)6-3-8-1-4-13-5-2-8/h1-2,4-5,7H,3,6H2,(H,14,16,17)
InChIKeyHXNIYARCRMVVKF-UHFFFAOYSA-N
MW315.74 g/mol
LogP0.10
Rot. Bonds4

About 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride

2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride (PubChem CID 82915418) has the molecular formula C11H10ClN3O4S and a molecular weight of 315.74 g/mol. Its IUPAC name is 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride.

Molecular Properties

Compound Name2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride
PubChem CID82915418
Molecular FormulaC11H10ClN3O4S
Molecular Weight315.74 g/mol
Exact Mass315.01
IUPAC Name2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride
SMILESO=c1[nH]c(=O)n(CCc2ccncc2)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H10ClN3O4S/c12-20(18,19)9-7-15(11(17)14-10(9)16)6-3-8-1-4-13-5-2-8/h1-2,4-5,7H,3,6H2,(H,14,16,17)
InChIKeyHXNIYARCRMVVKF-UHFFFAOYSA-N
XLogP0.10
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride?
The IUPAC name of 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride (CID 82915418) is 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride.
What is the SMILES notation for 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride?
The canonical SMILES for 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride is O=c1[nH]c(=O)n(CCc2ccncc2)cc1S(=O)(=O)Cl.
What is the InChIKey of 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride?
The InChIKey is HXNIYARCRMVVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4S/c12-20(18,19)9-7-15(11(17)14-10(9)16)6-3-8-1-4-13-5-2-8/h1-2,4-5,7H,3,6H2,(H,14,16,17).
What are the key properties of 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride?
2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride has a molecular weight of 315.74 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride is sourced from PubChem (CID 82915418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).