6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C21H18ClN3O5 — CID 54576934

IUPAC6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(CCO)c(=O)c43)cc2)c1O
InChIInChI=1S/C21H18ClN3O5/c1-30-16-4-2-3-14(19(16)27)12-5-7-13(8-6-12)25-17(22)11-15-18(25)20(28)24(9-10-26)21(29)23-15/h2-8,11,26-27H,9-10H2,1H3,(H,23,29)
InChIKeyVSTWEAKBBBANMZ-UHFFFAOYSA-N
MW427.84 g/mol
LogP2.51
Rot. Bonds5

About 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 54576934) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID54576934
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(CCO)c(=O)c43)cc2)c1O
InChIInChI=1S/C21H18ClN3O5/c1-30-16-4-2-3-14(19(16)27)12-5-7-13(8-6-12)25-17(22)11-15-18(25)20(28)24(9-10-26)21(29)23-15/h2-8,11,26-27H,9-10H2,1H3,(H,23,29)
InChIKeyVSTWEAKBBBANMZ-UHFFFAOYSA-N
XLogP2.51
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 54576934) is 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is COc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(CCO)c(=O)c43)cc2)c1O.
What is the InChIKey of 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VSTWEAKBBBANMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-30-16-4-2-3-14(19(16)27)12-5-7-13(8-6-12)25-17(22)11-15-18(25)20(28)24(9-10-26)21(29)23-15/h2-8,11,26-27H,9-10H2,1H3,(H,23,29).
What are the key properties of 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 427.84 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 54576934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).