5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one

C22H20N4O3 — CID 134291388

IUPAC5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc3c2ccc(=O)n3C)nc1=O
InChIInChI=1S/C22H20N4O3/c1-25-18-10-6-9-17(16(18)11-12-20(25)27)23-22-24-21(28)19(29-2)14-26(22)13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,23,24,28)
InChIKeyROEWGGGYICMKKY-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.90
Rot. Bonds5

About 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one

5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one (PubChem CID 134291388) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one.

Molecular Properties

Compound Name5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one
PubChem CID134291388
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc3c2ccc(=O)n3C)nc1=O
InChIInChI=1S/C22H20N4O3/c1-25-18-10-6-9-17(16(18)11-12-20(25)27)23-22-24-21(28)19(29-2)14-26(22)13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,23,24,28)
InChIKeyROEWGGGYICMKKY-UHFFFAOYSA-N
XLogP2.90
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one?
The IUPAC name of 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one (CID 134291388) is 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one.
What is the SMILES notation for 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one?
The canonical SMILES for 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one is COc1cn(Cc2ccccc2)c(Nc2cccc3c2ccc(=O)n3C)nc1=O.
What is the InChIKey of 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one?
The InChIKey is ROEWGGGYICMKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-25-18-10-6-9-17(16(18)11-12-20(25)27)23-22-24-21(28)19(29-2)14-26(22)13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,23,24,28).
What are the key properties of 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one?
5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one has a molecular weight of 388.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one is sourced from PubChem (CID 134291388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).