5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

C26H14ClF3N6O2 — CID 178058813

IUPAC5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)c(Cl)c2)c(-n2nnc3ccccc32)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C26H14ClF3N6O2/c27-18-11-14(9-10-17(18)26(28,29)30)22-23(36-20-8-4-3-7-19(20)33-34-36)24(37)35(25(38)32-22)21-13-31-12-15-5-1-2-6-16(15)21/h1-13H,(H,32,38)
InChIKeyFXNYUCABCQMFIS-UHFFFAOYSA-N
MW534.89 g/mol
LogP5.15
Rot. Bonds3

About 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178058813) has the molecular formula C26H14ClF3N6O2 and a molecular weight of 534.89 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178058813
Molecular FormulaC26H14ClF3N6O2
Molecular Weight534.89 g/mol
Exact Mass534.08
IUPAC Name5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)c(Cl)c2)c(-n2nnc3ccccc32)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C26H14ClF3N6O2/c27-18-11-14(9-10-17(18)26(28,29)30)22-23(36-20-8-4-3-7-19(20)33-34-36)24(37)35(25(38)32-22)21-13-31-12-15-5-1-2-6-16(15)21/h1-13H,(H,32,38)
InChIKeyFXNYUCABCQMFIS-UHFFFAOYSA-N
XLogP5.15
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
US20240116946, Example 292
CID 171902880
5-(Benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1-prop-2-enylpyrimidine-2,4-dione
CID 176468816
7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170773464
6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058759
6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058814
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-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058924
6-[3-chloro-4-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058930
6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058944

Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178058813) is 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is O=c1[nH]c(-c2ccc(C(F)(F)F)c(Cl)c2)c(-n2nnc3ccccc32)c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is FXNYUCABCQMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF3N6O2/c27-18-11-14(9-10-17(18)26(28,29)30)22-23(36-20-8-4-3-7-19(20)33-34-36)24(37)35(25(38)32-22)21-13-31-12-15-5-1-2-6-16(15)21/h1-13H,(H,32,38).
What are the key properties of 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 534.89 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)-6-[3-chloro-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).