6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

C25H12Cl2F2N6O2 — CID 178058759

IUPAC6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C25H12Cl2F2N6O2/c26-15-6-5-12(7-16(15)27)22-23(35-20-9-18(29)17(28)8-19(20)32-33-35)24(36)34(25(37)31-22)21-11-30-10-13-3-1-2-4-14(13)21/h1-11H,(H,31,37)
InChIKeyMGPUYUDXUIKNLR-UHFFFAOYSA-N
MW537.31 g/mol
LogP5.06
Rot. Bonds3

About 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178058759) has the molecular formula C25H12Cl2F2N6O2 and a molecular weight of 537.31 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178058759
Molecular FormulaC25H12Cl2F2N6O2
Molecular Weight537.31 g/mol
Exact Mass536.04
IUPAC Name6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C25H12Cl2F2N6O2/c26-15-6-5-12(7-16(15)27)22-23(35-20-9-18(29)17(28)8-19(20)32-33-35)24(36)34(25(37)31-22)21-11-30-10-13-3-1-2-4-14(13)21/h1-11H,(H,31,37)
InChIKeyMGPUYUDXUIKNLR-UHFFFAOYSA-N
XLogP5.06
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178059222
1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione
CID 178059127
5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059054
2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione
CID 178059028
7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772233
3-(6-chloropyrazin-2-yl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione
CID 178058770
3-isoquinolin-4-yl-7-naphthalen-2-yl-1H-quinazoline-2,4-dione
CID 170773945
7-(2-chloro-3-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772694
6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085950
7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772818
6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178059143
7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170773339

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178058759) is 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is O=c1[nH]c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is MGPUYUDXUIKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2F2N6O2/c26-15-6-5-12(7-16(15)27)22-23(35-20-9-18(29)17(28)8-19(20)32-33-35)24(36)34(25(37)31-22)21-11-30-10-13-3-1-2-4-14(13)21/h1-11H,(H,31,37).
What are the key properties of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 537.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).