6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione

C28H14Cl2F2N6O2 — CID 178058991

IUPAC6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C28H14Cl2F2N6O2/c1-2-9-36-25(15-7-8-18(29)19(30)10-15)26(38-23-12-21(32)20(31)11-22(23)34-35-38)27(39)37(28(36)40)24-14-33-13-16-5-3-4-6-17(16)24/h1,3-8,10-14H,9H2
InChIKeyUHBBBQHKVVATAJ-UHFFFAOYSA-N
MW575.36 g/mol
LogP5.17
Rot. Bonds4

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

6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058991) has the molecular formula C28H14Cl2F2N6O2 and a molecular weight of 575.36 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058991
Molecular FormulaC28H14Cl2F2N6O2
Molecular Weight575.36 g/mol
Exact Mass574.05
IUPAC Name6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C28H14Cl2F2N6O2/c1-2-9-36-25(15-7-8-18(29)19(30)10-15)26(38-23-12-21(32)20(31)11-22(23)34-35-38)27(39)37(28(36)40)24-14-33-13-16-5-3-4-6-17(16)24/h1,3-8,10-14H,9H2
InChIKeyUHBBBQHKVVATAJ-UHFFFAOYSA-N
XLogP5.17
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-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-(benzotriazol-1-yl)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178059066

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058991) is 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3ccccc23)c1=O.
What is the InChIKey of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is UHBBBQHKVVATAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Cl2F2N6O2/c1-2-9-36-25(15-7-8-18(29)19(30)10-15)26(38-23-12-21(32)20(31)11-22(23)34-35-38)27(39)37(28(36)40)24-14-33-13-16-5-3-4-6-17(16)24/h1,3-8,10-14H,9H2.
What are the key properties of 6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione?
6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 575.36 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).