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

C20H12F2N6O2 — CID 178058864

IUPAC5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1-n1nnc2cc(F)c(F)cc21
InChIInChI=1S/C20H12F2N6O2/c1-10-18(28-16-7-14(22)13(21)6-15(16)25-26-28)19(29)27(20(30)24-10)17-9-23-8-11-4-2-3-5-12(11)17/h2-9H,1H3,(H,24,30)
InChIKeyIHBDHDACFHJJDH-UHFFFAOYSA-N
MW406.35 g/mol
LogP2.39
Rot. Bonds2

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

5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 178058864) has the molecular formula C20H12F2N6O2 and a molecular weight of 406.35 g/mol. Its IUPAC name is 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID178058864
Molecular FormulaC20H12F2N6O2
Molecular Weight406.35 g/mol
Exact Mass406.10
IUPAC Name5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1-n1nnc2cc(F)c(F)cc21
InChIInChI=1S/C20H12F2N6O2/c1-10-18(28-16-7-14(22)13(21)6-15(16)25-26-28)19(29)27(20(30)24-10)17-9-23-8-11-4-2-3-5-12(11)17/h2-9H,1H3,(H,24,30)
InChIKeyIHBDHDACFHJJDH-UHFFFAOYSA-N
XLogP2.39
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-isopropyl-2-methyl-5-oxo-1-(quinolin-3-yl)-2,5-dihydro-1H-pyrazol-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 44413498
2-(3-(1-(isoquinolin-1-ylmethyl)piperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-methylacetamide
CID 46880240
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
3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 3927814
1-butyl-3-(2-fluorophenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 4023199
1-cyclopropyl-3-(2,4-difluorophenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5218192
1-[4-[(4-Methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]urea
CID 24986494
7,8-difluoro-4-(pyrido[3,4-b]indol-9-ylmethyl)-1H-quinolin-2-one
CID 25212403
2-(2-Fluoro-4-methylphenyl)imidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione
CID 123695352
3-(5-Fluoroisoquinolin-4-yl)-6-(fluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 166085882

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione (CID 178058864) is 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1-n1nnc2cc(F)c(F)cc21.
What is the InChIKey of 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is IHBDHDACFHJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N6O2/c1-10-18(28-16-7-14(22)13(21)6-15(16)25-26-28)19(29)27(20(30)24-10)17-9-23-8-11-4-2-3-5-12(11)17/h2-9H,1H3,(H,24,30).
What are the key properties of 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 406.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).