5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C18H12ClN3O3 — CID 54578454

IUPAC5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)c2c(ccn2-c2ccc(-c3ccc(Cl)cc3O)cc2)[nH]1
InChIInChI=1S/C18H12ClN3O3/c19-11-3-6-13(15(23)9-11)10-1-4-12(5-2-10)22-8-7-14-16(22)17(24)21-18(25)20-14/h1-9,23H,(H2,20,21,24,25)
InChIKeyWLFPWQYOOQUOHD-UHFFFAOYSA-N
MW353.77 g/mol
LogP3.03
Rot. Bonds2

About 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 54578454) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID54578454
Molecular FormulaC18H12ClN3O3
Molecular Weight353.77 g/mol
Exact Mass353.06
IUPAC Name5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)c2c(ccn2-c2ccc(-c3ccc(Cl)cc3O)cc2)[nH]1
InChIInChI=1S/C18H12ClN3O3/c19-11-3-6-13(15(23)9-11)10-1-4-12(5-2-10)22-8-7-14-16(22)17(24)21-18(25)20-14/h1-9,23H,(H2,20,21,24,25)
InChIKeyWLFPWQYOOQUOHD-UHFFFAOYSA-N
XLogP3.03
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 54578454) is 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)c2c(ccn2-c2ccc(-c3ccc(Cl)cc3O)cc2)[nH]1.
What is the InChIKey of 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WLFPWQYOOQUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c19-11-3-6-13(15(23)9-11)10-1-4-12(5-2-10)22-8-7-14-16(22)17(24)21-18(25)20-14/h1-9,23H,(H2,20,21,24,25).
What are the key properties of 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 353.77 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 54578454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).