6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C17H18ClN5O3 — CID 4885896

IUPAC6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C17H18ClN5O3/c1-20-14-13(15(24)23(17(20)25)8-9-26-2)22-7-6-21(16(22)19-14)12-5-3-4-11(18)10-12/h3-5,10H,6-9H2,1-2H3
InChIKeyKZCIXUXBWAERJN-UHFFFAOYSA-N
MW375.82 g/mol
LogP1.35
Rot. Bonds4

About 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4885896) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4885896
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C17H18ClN5O3/c1-20-14-13(15(24)23(17(20)25)8-9-26-2)22-7-6-21(16(22)19-14)12-5-3-4-11(18)10-12/h3-5,10H,6-9H2,1-2H3
InChIKeyKZCIXUXBWAERJN-UHFFFAOYSA-N
XLogP1.35
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4885896) is 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COCCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2)n(C)c1=O.
What is the InChIKey of 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is KZCIXUXBWAERJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-20-14-13(15(24)23(17(20)25)8-9-26-2)22-7-6-21(16(22)19-14)12-5-3-4-11(18)10-12/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 375.82 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4885896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).