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

C24H11Cl2F2N7O2 — CID 178059139

IUPAC6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2cnc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C24H11Cl2F2N7O2/c25-14-5-12(9-30-22(14)26)20-21(35-18-7-16(28)15(27)6-17(18)32-33-35)23(36)34(24(37)31-20)19-10-29-8-11-3-1-2-4-13(11)19/h1-10H,(H,31,37)
InChIKeyJQNPIUMHIUTLKS-UHFFFAOYSA-N
MW538.30 g/mol
LogP4.45
Rot. Bonds3

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

6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178059139) has the molecular formula C24H11Cl2F2N7O2 and a molecular weight of 538.30 g/mol. Its IUPAC name is 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178059139
Molecular FormulaC24H11Cl2F2N7O2
Molecular Weight538.30 g/mol
Exact Mass537.03
IUPAC Name6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2cnc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C24H11Cl2F2N7O2/c25-14-5-12(9-30-22(14)26)20-21(35-18-7-16(28)15(27)6-17(18)32-33-35)23(36)34(24(37)31-20)19-10-29-8-11-3-1-2-4-13(11)19/h1-10H,(H,31,37)
InChIKeyJQNPIUMHIUTLKS-UHFFFAOYSA-N
XLogP4.45
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
CID 176468817
5-(benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 176468819
5-(Benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1-prop-2-enylpyrimidine-2,4-dione
CID 176468816
6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058759
5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058813
5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
CID 178058864
6-(3-Chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058902
6-(5,6-Dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058922
6-(5,6-Dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058924
5-(benzotriazol-1-yl)-6-(3-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058947
6-(5-Chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058975
5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058990

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178059139) is 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is O=c1[nH]c(-c2cnc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is JQNPIUMHIUTLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11Cl2F2N7O2/c25-14-5-12(9-30-22(14)26)20-21(35-18-7-16(28)15(27)6-17(18)32-33-35)23(36)34(24(37)31-20)19-10-29-8-11-3-1-2-4-13(11)19/h1-10H,(H,31,37).
What are the key properties of 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 538.30 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dichloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178059139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).