ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate

C23H20Cl2N6O3 — CID 122462446

IUPACethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)ncnc1N1C[C@H](C)C1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20Cl2N6O3/c1-3-34-23(33)16-19(25)26-12-27-20(16)29-11-13(2)17(29)21-28-30-10-9-15(24)18(30)22(32)31(21)14-7-5-4-6-8-14/h4-10,12-13,17H,3,11H2,1-2H3/t13-,17?/m0/s1
InChIKeyLZIXUWBCUKEXLZ-CWQZNGJJSA-N
MW499.36 g/mol
LogP3.96
Rot. Bonds5

About ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate

ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 122462446) has the molecular formula C23H20Cl2N6O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate
PubChem CID122462446
Molecular FormulaC23H20Cl2N6O3
Molecular Weight499.36 g/mol
Exact Mass498.10
IUPAC Nameethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)ncnc1N1C[C@H](C)C1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20Cl2N6O3/c1-3-34-23(33)16-19(25)26-12-27-20(16)29-11-13(2)17(29)21-28-30-10-9-15(24)18(30)22(32)31(21)14-7-5-4-6-8-14/h4-10,12-13,17H,3,11H2,1-2H3/t13-,17?/m0/s1
InChIKeyLZIXUWBCUKEXLZ-CWQZNGJJSA-N
XLogP3.96
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate (CID 122462446) is ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1c(Cl)ncnc1N1C[C@H](C)C1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is LZIXUWBCUKEXLZ-CWQZNGJJSA-N. The full InChI is InChI=1S/C23H20Cl2N6O3/c1-3-34-23(33)16-19(25)26-12-27-20(16)29-11-13(2)17(29)21-28-30-10-9-15(24)18(30)22(32)31(21)14-7-5-4-6-8-14/h4-10,12-13,17H,3,11H2,1-2H3/t13-,17?/m0/s1.
What are the key properties of ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate?
ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 499.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 122462446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).