7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione

C17H18ClN5O2 — CID 3149621

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,19,20)
InChIKeyVMUPKDMJEPRTEL-UHFFFAOYSA-N
MW359.82 g/mol
LogP1.73
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione (PubChem CID 3149621) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
PubChem CID3149621
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,19,20)
InChIKeyVMUPKDMJEPRTEL-UHFFFAOYSA-N
XLogP1.73
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
CID 4874759
8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814402
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione (CID 3149621) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione is C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione?
The InChIKey is VMUPKDMJEPRTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,19,20).
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione has a molecular weight of 359.82 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione is sourced from PubChem (CID 3149621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).