6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

C17H14ClN3O2 — CID 71561479

IUPAC6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H14ClN3O2/c1-19-13(9-6-11-4-7-12(18)8-5-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-5,7-8,10H,1-3H3
InChIKeyBQZZHMQADDYTQL-UHFFFAOYSA-N
MW327.77 g/mol
LogP1.63
Rot. Bonds

About 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71561479) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71561479
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H14ClN3O2/c1-19-13(9-6-11-4-7-12(18)8-5-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-5,7-8,10H,1-3H3
InChIKeyBQZZHMQADDYTQL-UHFFFAOYSA-N
XLogP1.63
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749908
1,3-dimethyl-6-phenyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 12267225
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1,7-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863773
5-(4-chlorobenzyl)-6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863775
6-(4-chlorobenzyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 753671
6-benzyl-5-(4-chlorophenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 1249969
1,3-Dimethyl-6-((E)-styryl)-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9993865
5-Methyl-6-phenyl-1,3-dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10019225
6-[(4-Chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10043210
1,3,5-Trimethyl-6-((E)-styryl)-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10266501
5-Hydroxy-1,3-dimethyl-6-((E)-styryl)-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10357266
3-Methyl-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10421804

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71561479) is 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BQZZHMQADDYTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-19-13(9-6-11-4-7-12(18)8-5-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-5,7-8,10H,1-3H3.
What are the key properties of 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 327.77 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71561479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).