5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one

C22H18ClFN4O3 — CID 134290836

IUPAC5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3c2ccc(=O)n3C)nc1=O
InChIInChI=1S/C22H18ClFN4O3/c1-27-18-5-3-4-17(14(18)7-9-20(27)29)25-22-26-21(30)19(31-2)12-28(22)11-13-6-8-16(24)15(23)10-13/h3-10,12H,11H2,1-2H3,(H,25,26,30)
InChIKeyLPSIMQDQHXAXEV-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.69
Rot. Bonds5

About 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one

5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one (PubChem CID 134290836) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one.

Molecular Properties

Compound Name5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one
PubChem CID134290836
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3c2ccc(=O)n3C)nc1=O
InChIInChI=1S/C22H18ClFN4O3/c1-27-18-5-3-4-17(14(18)7-9-20(27)29)25-22-26-21(30)19(31-2)12-28(22)11-13-6-8-16(24)15(23)10-13/h3-10,12H,11H2,1-2H3,(H,25,26,30)
InChIKeyLPSIMQDQHXAXEV-UHFFFAOYSA-N
XLogP3.69
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one?
The IUPAC name of 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one (CID 134290836) is 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one.
What is the SMILES notation for 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one?
The canonical SMILES for 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3c2ccc(=O)n3C)nc1=O.
What is the InChIKey of 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one?
The InChIKey is LPSIMQDQHXAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-27-18-5-3-4-17(14(18)7-9-20(27)29)25-22-26-21(30)19(31-2)12-28(22)11-13-6-8-16(24)15(23)10-13/h3-10,12H,11H2,1-2H3,(H,25,26,30).
What are the key properties of 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one?
5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one has a molecular weight of 440.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one is sourced from PubChem (CID 134290836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).