1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione

C52H28Cl2F4N12O4 — CID 178059127

IUPAC1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3cc(C#CCn4c(CC)c(-n5nnc6cc(F)c(F)cc65)c(=O)n(-c5cncc6ccccc56)c4=O)ccc23)c1=O
InChIInChI=1S/C52H28Cl2F4N12O4/c1-3-15-66-46(28-12-14-33(53)34(54)18-28)48(70-43-22-38(58)36(56)20-40(43)62-64-70)50(72)68(52(66)74)45-26-60-24-30-17-27(11-13-32(30)45)8-7-16-65-41(4-2)47(69-42-21-37(57)35(55)19-39(42)61-63-69)49(71)67(51(65)73)44-25-59-23-29-9-5-6-10-31(29)44/h1,5-6,9-14,17-26H,4,15-16H2,2H3
InChIKeyAAEIGXTVKKEPRE-UHFFFAOYSA-N
MW1031.77 g/mol
LogP7.65
Rot. Bonds8

About 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione

1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione (PubChem CID 178059127) has the molecular formula C52H28Cl2F4N12O4 and a molecular weight of 1031.77 g/mol. Its IUPAC name is 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione
PubChem CID178059127
Molecular FormulaC52H28Cl2F4N12O4
Molecular Weight1031.77 g/mol
Exact Mass1030.17
IUPAC Name1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3cc(C#CCn4c(CC)c(-n5nnc6cc(F)c(F)cc65)c(=O)n(-c5cncc6ccccc56)c4=O)ccc23)c1=O
InChIInChI=1S/C52H28Cl2F4N12O4/c1-3-15-66-46(28-12-14-33(53)34(54)18-28)48(70-43-22-38(58)36(56)20-40(43)62-64-70)50(72)68(52(66)74)45-26-60-24-30-17-27(11-13-32(30)45)8-7-16-65-41(4-2)47(69-42-21-37(57)35(55)19-39(42)61-63-69)49(71)67(51(65)73)44-25-59-23-29-9-5-6-10-31(29)44/h1,5-6,9-14,17-26H,4,15-16H2,2H3
InChIKeyAAEIGXTVKKEPRE-UHFFFAOYSA-N
XLogP7.65
TPSA175.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.77
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione with MolForge

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Related Compounds

5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059054
6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058759
6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058902
6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178059222
6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059126
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058854
2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile
CID 170773071
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile
CID 170773590
3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772230
7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772233
5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059016
4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile
CID 170772247

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione (CID 178059127) is 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione is C#CCn1c(-c2ccc(Cl)c(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc3cc(C#CCn4c(CC)c(-n5nnc6cc(F)c(F)cc65)c(=O)n(-c5cncc6ccccc56)c4=O)ccc23)c1=O.
What is the InChIKey of 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione?
The InChIKey is AAEIGXTVKKEPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28Cl2F4N12O4/c1-3-15-66-46(28-12-14-33(53)34(54)18-28)48(70-43-22-38(58)36(56)20-40(43)62-64-70)50(72)68(52(66)74)45-26-60-24-30-17-27(11-13-32(30)45)8-7-16-65-41(4-2)47(69-42-21-37(57)35(55)19-39(42)61-63-69)49(71)67(51(65)73)44-25-59-23-29-9-5-6-10-31(29)44/h1,5-6,9-14,17-26H,4,15-16H2,2H3.
What are the key properties of 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione?
1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione has a molecular weight of 1031.77 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione is sourced from PubChem (CID 178059127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).