5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

C23H26ClN3O3 — CID 167433654

IUPAC5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1cc(C#CC(C)(C)C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O3/c1-23(2,3)11-10-18-14-19-20(27(18)15-16-6-8-17(24)9-7-16)21(29)26(12-5-13-28)22(30)25(19)4/h6-9,14,28H,5,12-13,15H2,1-4H3
InChIKeyOJOFHHQUDUJQEV-UHFFFAOYSA-N
MW427.93 g/mol
LogP2.98
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 167433654) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID167433654
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1cc(C#CC(C)(C)C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O3/c1-23(2,3)11-10-18-14-19-20(27(18)15-16-6-8-17(24)9-7-16)21(29)26(12-5-13-28)22(30)25(19)4/h6-9,14,28H,5,12-13,15H2,1-4H3
InChIKeyOJOFHHQUDUJQEV-UHFFFAOYSA-N
XLogP2.98
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 159509553
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863780
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
7-[(4-chlorophenyl)methyl]-8-[(E)-2-cyclopropylethenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 167433679
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione
CID 129112432
7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 157299841
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-(2-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 129113073
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 144762597
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 90402935
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 167433654) is 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c1cc(C#CC(C)(C)C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OJOFHHQUDUJQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-23(2,3)11-10-18-14-19-20(27(18)15-16-6-8-17(24)9-7-16)21(29)26(12-5-13-28)22(30)25(19)4/h6-9,14,28H,5,12-13,15H2,1-4H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 427.93 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-6-(3,3-dimethylbut-1-ynyl)-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167433654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).