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

C18H18ClN3O2 — CID 71563302

IUPAC6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(/C=C/c2ccc(Cl)cc2)cc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18ClN3O2/c1-4-22-14(10-7-12-5-8-13(19)9-6-12)11-15-16(22)17(23)21(3)18(24)20(15)2/h5-11H,4H2,1-3H3/b10-7+
InChIKeyHXLLLERSRXPRGW-JXMROGBWSA-N
MW343.81 g/mol
LogP2.88
Rot. Bonds3

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

6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71563302) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71563302
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(/C=C/c2ccc(Cl)cc2)cc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18ClN3O2/c1-4-22-14(10-7-12-5-8-13(19)9-6-12)11-15-16(22)17(23)21(3)18(24)20(15)2/h5-11H,4H2,1-3H3/b10-7+
InChIKeyHXLLLERSRXPRGW-JXMROGBWSA-N
XLogP2.88
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[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
6-(2-Chloro-phenyl)-3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11420321
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
5-(4-chlorobenzyl)-7-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863789
2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749915
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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71563302) is 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is CCn1c(/C=C/c2ccc(Cl)cc2)cc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HXLLLERSRXPRGW-JXMROGBWSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-4-22-14(10-7-12-5-8-13(19)9-6-12)11-15-16(22)17(23)21(3)18(24)20(15)2/h5-11H,4H2,1-3H3/b10-7+.
What are the key properties of 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 343.81 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71563302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).