7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C17H16N4O5S — CID 11874377

IUPAC7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)/C(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)=C(\C)O
InChIInChI=1S/C17H16N4O5S/c1-8(22)12(9(2)23)27-15-11-14(20(3)17(25)21(4)16(11)24)18-13(19-15)10-6-5-7-26-10/h5-7,22H,1-4H3/b12-8-
InChIKeyAYBBTYKBLUIJKU-WQLSENKSSA-N
MW388.41 g/mol
LogP1.76
Rot. Bonds4

About 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 11874377) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID11874377
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)/C(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)=C(\C)O
InChIInChI=1S/C17H16N4O5S/c1-8(22)12(9(2)23)27-15-11-14(20(3)17(25)21(4)16(11)24)18-13(19-15)10-6-5-7-26-10/h5-7,22H,1-4H3/b12-8-
InChIKeyAYBBTYKBLUIJKU-WQLSENKSSA-N
XLogP1.76
TPSA120.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-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 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 11874377) is 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is CC(=O)/C(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)=C(\C)O.
What is the InChIKey of 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is AYBBTYKBLUIJKU-WQLSENKSSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-8(22)12(9(2)23)27-15-11-14(20(3)17(25)21(4)16(11)24)18-13(19-15)10-6-5-7-26-10/h5-7,22H,1-4H3/b12-8-.
What are the key properties of 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 388.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11874377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).