6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione

C20H20ClN5O4 — CID 6492641

IUPAC6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12
InChIInChI=1S/C20H20ClN5O4/c1-10(27)9-24-18(28)16-17(23(4)20(24)29)22-19-25(11(2)12(3)26(16)19)14-8-13(21)6-7-15(14)30-5/h6-8H,9H2,1-5H3
InChIKeyVAXQUCMKLXOMKT-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.01
Rot. Bonds4

About 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione

6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 6492641) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID6492641
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12
InChIInChI=1S/C20H20ClN5O4/c1-10(27)9-24-18(28)16-17(23(4)20(24)29)22-19-25(11(2)12(3)26(16)19)14-8-13(21)6-7-15(14)30-5/h6-8H,9H2,1-5H3
InChIKeyVAXQUCMKLXOMKT-UHFFFAOYSA-N
XLogP2.01
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione (CID 6492641) is 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione is COc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is VAXQUCMKLXOMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-10(27)9-24-18(28)16-17(23(4)20(24)29)22-19-25(11(2)12(3)26(16)19)14-8-13(21)6-7-15(14)30-5/h6-8H,9H2,1-5H3.
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione?
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 429.86 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6492641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).