6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C16H16ClN5O3 — CID 78305400

IUPAC6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)cc1Cl
InChIInChI=1S/C16H16ClN5O3/c1-8-7-21-12-13(20(2)16(24)19-14(12)23)18-15(21)22(8)9-4-5-11(25-3)10(17)6-9/h4-7,12-13H,1-3H3,(H,19,23,24)
InChIKeyYDAFIWRJPHJISY-UHFFFAOYSA-N
MW361.79 g/mol
LogP1.58
Rot. Bonds2

About 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78305400) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78305400
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)cc1Cl
InChIInChI=1S/C16H16ClN5O3/c1-8-7-21-12-13(20(2)16(24)19-14(12)23)18-15(21)22(8)9-4-5-11(25-3)10(17)6-9/h4-7,12-13H,1-3H3,(H,19,23,24)
InChIKeyYDAFIWRJPHJISY-UHFFFAOYSA-N
XLogP1.58
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78305400) is 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YDAFIWRJPHJISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-8-7-21-12-13(20(2)16(24)19-14(12)23)18-15(21)22(8)9-4-5-11(25-3)10(17)6-9/h4-7,12-13H,1-3H3,(H,19,23,24).
What are the key properties of 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 361.79 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78305400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).