6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione

C21H12ClN3O3 — CID 177214172

IUPAC6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3Cl)oc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C21H12ClN3O3/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h1-11H,(H,24,27)
InChIKeyNPNKOMKCHAFVQF-UHFFFAOYSA-N
MW389.80 g/mol
LogP4.14
Rot. Bonds2

About 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione (PubChem CID 177214172) has the molecular formula C21H12ClN3O3 and a molecular weight of 389.80 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione
PubChem CID177214172
Molecular FormulaC21H12ClN3O3
Molecular Weight389.80 g/mol
Exact Mass389.06
IUPAC Name6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3Cl)oc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C21H12ClN3O3/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h1-11H,(H,24,27)
InChIKeyNPNKOMKCHAFVQF-UHFFFAOYSA-N
XLogP4.14
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione (CID 177214172) is 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(-c3ccccc3Cl)oc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NPNKOMKCHAFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O3/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h1-11H,(H,24,27).
What are the key properties of 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 389.80 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).