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

C27H18Cl2N6O2 — CID 178059222

IUPAC6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESCc1cc2nnn(-c3c(-c4ccc(Cl)c(Cl)c4)[nH]c(=O)n(-c4cncc5ccccc45)c3=O)c2cc1C
InChIInChI=1S/C27H18Cl2N6O2/c1-14-9-21-22(10-15(14)2)35(33-32-21)25-24(16-7-8-19(28)20(29)11-16)31-27(37)34(26(25)36)23-13-30-12-17-5-3-4-6-18(17)23/h3-13H,1-2H3,(H,31,37)
InChIKeySUMZVLRSYWDSBP-UHFFFAOYSA-N
MW529.39 g/mol
LogP5.40
Rot. Bonds3

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

6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178059222) has the molecular formula C27H18Cl2N6O2 and a molecular weight of 529.39 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178059222
Molecular FormulaC27H18Cl2N6O2
Molecular Weight529.39 g/mol
Exact Mass528.09
IUPAC Name6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESCc1cc2nnn(-c3c(-c4ccc(Cl)c(Cl)c4)[nH]c(=O)n(-c4cncc5ccccc45)c3=O)c2cc1C
InChIInChI=1S/C27H18Cl2N6O2/c1-14-9-21-22(10-15(14)2)35(33-32-21)25-24(16-7-8-19(28)20(29)11-16)31-27(37)34(26(25)36)23-13-30-12-17-5-3-4-6-18(17)23/h3-13H,1-2H3,(H,31,37)
InChIKeySUMZVLRSYWDSBP-UHFFFAOYSA-N
XLogP5.40
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178059222) is 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is Cc1cc2nnn(-c3c(-c4ccc(Cl)c(Cl)c4)[nH]c(=O)n(-c4cncc5ccccc45)c3=O)c2cc1C.
What is the InChIKey of 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is SUMZVLRSYWDSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N6O2/c1-14-9-21-22(10-15(14)2)35(33-32-21)25-24(16-7-8-19(28)20(29)11-16)31-27(37)34(26(25)36)23-13-30-12-17-5-3-4-6-18(17)23/h3-13H,1-2H3,(H,31,37).
What are the key properties of 6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 529.39 g/mol, XLogP of 5.40, 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-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178059222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).