8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

C17H14ClN5O3 — CID 4784356

IUPAC8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2coc(-c3ccccc3)n2)n(C)c1=O
InChIInChI=1S/C17H14ClN5O3/c1-21-13-12(15(24)22(2)17(21)25)23(16(18)20-13)8-11-9-26-14(19-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyVRCDZIQZLZTSQN-UHFFFAOYSA-N
MW371.78 g/mol
LogP1.79
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (PubChem CID 4784356) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
PubChem CID4784356
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2coc(-c3ccccc3)n2)n(C)c1=O
InChIInChI=1S/C17H14ClN5O3/c1-21-13-12(15(24)22(2)17(21)25)23(16(18)20-13)8-11-9-26-14(19-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyVRCDZIQZLZTSQN-UHFFFAOYSA-N
XLogP1.79
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (CID 4784356) is 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2coc(-c3ccccc3)n2)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The InChIKey is VRCDZIQZLZTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-21-13-12(15(24)22(2)17(21)25)23(16(18)20-13)8-11-9-26-14(19-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione has a molecular weight of 371.78 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 4784356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).