5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

C17H22N4O3S — CID 7424414

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCCCC3)ccnc2n(C)c1=O
InChIInChI=1S/C17H22N4O3S/c1-19-15-14(16(23)20(2)17(19)24)12(7-8-18-15)25-11-13(22)21-9-5-3-4-6-10-21/h7-8H,3-6,9-11H2,1-2H3
InChIKeyUXZWOYVWTCPMFK-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.13
Rot. Bonds3

About 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 7424414) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID7424414
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCCCC3)ccnc2n(C)c1=O
InChIInChI=1S/C17H22N4O3S/c1-19-15-14(16(23)20(2)17(19)24)12(7-8-18-15)25-11-13(22)21-9-5-3-4-6-10-21/h7-8H,3-6,9-11H2,1-2H3
InChIKeyUXZWOYVWTCPMFK-UHFFFAOYSA-N
XLogP1.13
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (CID 7424414) is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCCCCC3)ccnc2n(C)c1=O.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UXZWOYVWTCPMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-19-15-14(16(23)20(2)17(19)24)12(7-8-18-15)25-11-13(22)21-9-5-3-4-6-10-21/h7-8H,3-6,9-11H2,1-2H3.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 362.46 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7424414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).