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

C17H16ClN3O2 — CID 71562928

IUPAC6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C17H16ClN3O2/c1-19-13(8-7-11-5-4-6-12(18)9-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-10H,1-3H3/b8-7+
InChIKeyZVCBPTWXXMIPIB-BQYQJAHWSA-N
MW329.79 g/mol
LogP2.40
Rot. Bonds2

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

6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71562928) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71562928
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C17H16ClN3O2/c1-19-13(8-7-11-5-4-6-12(18)9-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-10H,1-3H3/b8-7+
InChIKeyZVCBPTWXXMIPIB-BQYQJAHWSA-N
XLogP2.40
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(E)-2-(3-chlorophenyl)ethenyl]-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
2-[(E)-2-(3-chlorophenyl)ethenyl]-3,5,7-trimethyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4,6-dione
CID 23645361
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
6-Phenyl-3-propyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9970296
1,3-Dimethyl-6-((E)-styryl)-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9993865
6-Phenyl-1,3-dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9995603
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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71562928) is 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(cc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O.
What is the InChIKey of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZVCBPTWXXMIPIB-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-19-13(8-7-11-5-4-6-12(18)9-11)10-14-15(19)16(22)21(3)17(23)20(14)2/h4-10H,1-3H3/b8-7+.
What are the key properties of 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 329.79 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71562928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).