6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one

C15H16ClN5O — CID 57381756

IUPAC6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one
SMILESCc1nc(Cl)c2c(n1)n(-c1cccc(N(C)C)c1)c(=O)n2C
InChIInChI=1S/C15H16ClN5O/c1-9-17-13(16)12-14(18-9)21(15(22)20(12)4)11-7-5-6-10(8-11)19(2)3/h5-8H,1-4H3
InChIKeyRTYAAXVBHJSQCV-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.15
Rot. Bonds2

About 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one

6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one (PubChem CID 57381756) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one.

Molecular Properties

Compound Name6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one
PubChem CID57381756
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one
SMILESCc1nc(Cl)c2c(n1)n(-c1cccc(N(C)C)c1)c(=O)n2C
InChIInChI=1S/C15H16ClN5O/c1-9-17-13(16)12-14(18-9)21(15(22)20(12)4)11-7-5-6-10(8-11)19(2)3/h5-8H,1-4H3
InChIKeyRTYAAXVBHJSQCV-UHFFFAOYSA-N
XLogP2.15
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one?
The IUPAC name of 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one (CID 57381756) is 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one.
What is the SMILES notation for 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one?
The canonical SMILES for 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one is Cc1nc(Cl)c2c(n1)n(-c1cccc(N(C)C)c1)c(=O)n2C.
What is the InChIKey of 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one?
The InChIKey is RTYAAXVBHJSQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-9-17-13(16)12-14(18-9)21(15(22)20(12)4)11-7-5-6-10(8-11)19(2)3/h5-8H,1-4H3.
What are the key properties of 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one?
6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one has a molecular weight of 317.78 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[3-(dimethylamino)phenyl]-2,7-dimethylpurin-8-one is sourced from PubChem (CID 57381756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).