1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one

C18H18FN3O2 — CID 134290679

IUPAC1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NC2=C(F)C=CCC2)nc1=O
InChIInChI=1S/C18H18FN3O2/c1-24-16-12-22(11-13-7-3-2-4-8-13)18(21-17(16)23)20-15-10-6-5-9-14(15)19/h2-5,7-9,12H,6,10-11H2,1H3,(H,20,21,23)
InChIKeyAPRPHKASSHCHCW-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.24
Rot. Bonds5

About 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one

1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one (PubChem CID 134290679) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one
PubChem CID134290679
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NC2=C(F)C=CCC2)nc1=O
InChIInChI=1S/C18H18FN3O2/c1-24-16-12-22(11-13-7-3-2-4-8-13)18(21-17(16)23)20-15-10-6-5-9-14(15)19/h2-5,7-9,12H,6,10-11H2,1H3,(H,20,21,23)
InChIKeyAPRPHKASSHCHCW-UHFFFAOYSA-N
XLogP3.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one with MolForge

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Related Compounds

1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
1-benzyl-2-[2-(fluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290987
1-benzyl-5-methoxy-2-(2-phenoxyanilino)pyrimidin-4-one
CID 134290299
2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134469254
1-benzyl-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134469215
1-benzyl-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one
CID 134290818
1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 158183969
1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291364
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one
CID 134291388
3-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-4-methylbenzamide
CID 134290313
1-benzyl-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134291274

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one (CID 134290679) is 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(NC2=C(F)C=CCC2)nc1=O.
What is the InChIKey of 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one?
The InChIKey is APRPHKASSHCHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-24-16-12-22(11-13-7-3-2-4-8-13)18(21-17(16)23)20-15-10-6-5-9-14(15)19/h2-5,7-9,12H,6,10-11H2,1H3,(H,20,21,23).
What are the key properties of 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one has a molecular weight of 327.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).