1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride

C11H12ClN3O4S — CID 54594602

IUPAC1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride
SMILESCCCCn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Cl)cnc21
InChIInChI=1S/C11H12ClN3O4S/c1-2-3-4-15-9-8(10(16)14-11(15)17)5-7(6-13-9)20(12,18)19/h5-6H,2-4H2,1H3,(H,14,16,17)
InChIKeyUDQVJROIBDPSFX-UHFFFAOYSA-N
MW317.75 g/mol
LogP0.81
Rot. Bonds4

About 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride

1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride (PubChem CID 54594602) has the molecular formula C11H12ClN3O4S and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride.

Molecular Properties

Compound Name1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride
PubChem CID54594602
Molecular FormulaC11H12ClN3O4S
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride
SMILESCCCCn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Cl)cnc21
InChIInChI=1S/C11H12ClN3O4S/c1-2-3-4-15-9-8(10(16)14-11(15)17)5-7(6-13-9)20(12,18)19/h5-6H,2-4H2,1H3,(H,14,16,17)
InChIKeyUDQVJROIBDPSFX-UHFFFAOYSA-N
XLogP0.81
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride?
The IUPAC name of 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride (CID 54594602) is 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride.
What is the SMILES notation for 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride?
The canonical SMILES for 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride is CCCCn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Cl)cnc21.
What is the InChIKey of 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride?
The InChIKey is UDQVJROIBDPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S/c1-2-3-4-15-9-8(10(16)14-11(15)17)5-7(6-13-9)20(12,18)19/h5-6H,2-4H2,1H3,(H,14,16,17).
What are the key properties of 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride?
1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride has a molecular weight of 317.75 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride is sourced from PubChem (CID 54594602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).