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

C19H20ClN3O2 — CID 71561477

IUPAC6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C19H20ClN3O2/c1-4-22-16-12-15(11-8-13-6-9-14(20)10-7-13)21(3)17(16)18(24)23(5-2)19(22)25/h6-12H,4-5H2,1-3H3/b11-8+
InChIKeyQAQCQFXJKYDZKJ-DHZHZOJOSA-N
MW357.84 g/mol
LogP3.37
Rot. Bonds4

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

6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71561477) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71561477
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C19H20ClN3O2/c1-4-22-16-12-15(11-8-13-6-9-14(20)10-7-13)21(3)17(16)18(24)23(5-2)19(22)25/h6-12H,4-5H2,1-3H3/b11-8+
InChIKeyQAQCQFXJKYDZKJ-DHZHZOJOSA-N
XLogP3.37
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71561477) is 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is CCn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(CC)c1=O.
What is the InChIKey of 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QAQCQFXJKYDZKJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-4-22-16-12-15(11-8-13-6-9-14(20)10-7-13)21(3)17(16)18(24)23(5-2)19(22)25/h6-12H,4-5H2,1-3H3/b11-8+.
What are the key properties of 6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 357.84 g/mol, XLogP of 3.37, 4 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]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71561477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).