3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one

C20H18ClN5O — CID 145412382

IUPAC3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one
SMILESCc1cc(Nc2nc(=O)c3[nH]cnc3n2Cc2ccccc2)c(C)cc1Cl
InChIInChI=1S/C20H18ClN5O/c1-12-9-16(13(2)8-15(12)21)24-20-25-19(27)17-18(23-11-22-17)26(20)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,23)(H,24,25,27)
InChIKeyVPASUJJILFPCRL-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.18
Rot. Bonds4

About 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one

3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one (PubChem CID 145412382) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one.

Molecular Properties

Compound Name3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one
PubChem CID145412382
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one
SMILESCc1cc(Nc2nc(=O)c3[nH]cnc3n2Cc2ccccc2)c(C)cc1Cl
InChIInChI=1S/C20H18ClN5O/c1-12-9-16(13(2)8-15(12)21)24-20-25-19(27)17-18(23-11-22-17)26(20)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,23)(H,24,25,27)
InChIKeyVPASUJJILFPCRL-UHFFFAOYSA-N
XLogP4.18
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one?
The IUPAC name of 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one (CID 145412382) is 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one.
What is the SMILES notation for 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one?
The canonical SMILES for 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one is Cc1cc(Nc2nc(=O)c3[nH]cnc3n2Cc2ccccc2)c(C)cc1Cl.
What is the InChIKey of 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one?
The InChIKey is VPASUJJILFPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-12-9-16(13(2)8-15(12)21)24-20-25-19(27)17-18(23-11-22-17)26(20)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,23)(H,24,25,27).
What are the key properties of 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one?
3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one has a molecular weight of 379.85 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one is sourced from PubChem (CID 145412382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).