5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one

C22H18F2N4O3 — CID 134291335

IUPAC5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cccc3c(=O)n(C)ccc23)nc1=O
InChIInChI=1S/C22H18F2N4O3/c1-27-7-6-16-17(21(27)30)4-3-5-18(16)25-22-26-20(29)19(31-2)12-28(22)11-13-8-14(23)10-15(24)9-13/h3-10,12H,11H2,1-2H3,(H,25,26,29)
InChIKeyJXNHVCNPFJFISS-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.17
Rot. Bonds5

About 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one

5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one (PubChem CID 134291335) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
PubChem CID134291335
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cccc3c(=O)n(C)ccc23)nc1=O
InChIInChI=1S/C22H18F2N4O3/c1-27-7-6-16-17(21(27)30)4-3-5-18(16)25-22-26-20(29)19(31-2)12-28(22)11-13-8-14(23)10-15(24)9-13/h3-10,12H,11H2,1-2H3,(H,25,26,29)
InChIKeyJXNHVCNPFJFISS-UHFFFAOYSA-N
XLogP3.17
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
The IUPAC name of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one (CID 134291335) is 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
The canonical SMILES for 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cccc3c(=O)n(C)ccc23)nc1=O.
What is the InChIKey of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
The InChIKey is JXNHVCNPFJFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-27-7-6-16-17(21(27)30)4-3-5-18(16)25-22-26-20(29)19(31-2)12-28(22)11-13-8-14(23)10-15(24)9-13/h3-10,12H,11H2,1-2H3,(H,25,26,29).
What are the key properties of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one has a molecular weight of 424.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-2-methylisoquinolin-1-one is sourced from PubChem (CID 134291335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).