6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione

C16H13ClN4O2 — CID 44603285

IUPAC6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione
SMILESCn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)cnc2n(C)c1=O
InChIInChI=1S/C16H13ClN4O2/c1-20-14-13(15(22)21(2)16(20)23)19-12(9-18-14)7-6-10-4-3-5-11(17)8-10/h3-9H,1-2H3/b7-6+
InChIKeyNASBQNAUHBWIPE-VOTSOKGWSA-N
MW328.76 g/mol
LogP1.85
Rot. Bonds2

About 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione

6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione (PubChem CID 44603285) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione
PubChem CID44603285
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione
SMILESCn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)cnc2n(C)c1=O
InChIInChI=1S/C16H13ClN4O2/c1-20-14-13(15(22)21(2)16(20)23)19-12(9-18-14)7-6-10-4-3-5-11(17)8-10/h3-9H,1-2H3/b7-6+
InChIKeyNASBQNAUHBWIPE-VOTSOKGWSA-N
XLogP1.85
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione?
The IUPAC name of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione (CID 44603285) is 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione is Cn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)cnc2n(C)c1=O.
What is the InChIKey of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione?
The InChIKey is NASBQNAUHBWIPE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-20-14-13(15(22)21(2)16(20)23)19-12(9-18-14)7-6-10-4-3-5-11(17)8-10/h3-9H,1-2H3/b7-6+.
What are the key properties of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione?
6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione has a molecular weight of 328.76 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione is sourced from PubChem (CID 44603285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).