6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione

C13H16N4O4S — CID 165416243

IUPAC6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCCCCC3)cnc2[nH]1
InChIInChI=1S/C13H16N4O4S/c18-12-10-7-9(8-14-11(10)15-13(19)16-12)22(20,21)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,14,15,16,18,19)
InChIKeyLLNQFWFHQRNMTN-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.18
Rot. Bonds2

About 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione

6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 165416243) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID165416243
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCCCCC3)cnc2[nH]1
InChIInChI=1S/C13H16N4O4S/c18-12-10-7-9(8-14-11(10)15-13(19)16-12)22(20,21)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,14,15,16,18,19)
InChIKeyLLNQFWFHQRNMTN-UHFFFAOYSA-N
XLogP0.18
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 165416243) is 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCCCCC3)cnc2[nH]1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LLNQFWFHQRNMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c18-12-10-7-9(8-14-11(10)15-13(19)16-12)22(20,21)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,14,15,16,18,19).
What are the key properties of 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 324.36 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 165416243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).