8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione

C19H17ClN4O4 — CID 8018003

IUPAC8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1ccc2c(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc2c1
InChIInChI=1S/C19H17ClN4O4/c1-4-10-5-6-12-11(8-14(25)28-13(12)7-10)9-24-15-16(21-18(24)20)22(2)19(27)23(3)17(15)26/h5-8H,4,9H2,1-3H3
InChIKeyVILVGZQAKUJJIR-UHFFFAOYSA-N
MW400.82 g/mol
LogP1.80
Rot. Bonds3

About 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione

8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 8018003) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID8018003
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1ccc2c(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc2c1
InChIInChI=1S/C19H17ClN4O4/c1-4-10-5-6-12-11(8-14(25)28-13(12)7-10)9-24-15-16(21-18(24)20)22(2)19(27)23(3)17(15)26/h5-8H,4,9H2,1-3H3
InChIKeyVILVGZQAKUJJIR-UHFFFAOYSA-N
XLogP1.80
TPSA92.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 8014740
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 27912028
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione
CID 32763041
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 8018003) is 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is CCc1ccc2c(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc2c1.
What is the InChIKey of 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VILVGZQAKUJJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-4-10-5-6-12-11(8-14(25)28-13(12)7-10)9-24-15-16(21-18(24)20)22(2)19(27)23(3)17(15)26/h5-8H,4,9H2,1-3H3.
What are the key properties of 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 400.82 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 8018003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).