1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one

C22H18ClF2N3O — CID 162169284

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
SMILESCC1=Cc2cc(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(Cl)c3)c(C)cc2C1
InChIInChI=1S/C22H18ClF2N3O/c1-12-5-15-7-13(2)20(9-16(15)6-12)26-22-27-21(29)19(25)11-28(22)10-14-3-4-18(24)17(23)8-14/h3-4,6-9,11H,5,10H2,1-2H3,(H,26,27,29)
InChIKeyZNOJVSMGZABPKB-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.23
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one (PubChem CID 162169284) has the molecular formula C22H18ClF2N3O and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
PubChem CID162169284
Molecular FormulaC22H18ClF2N3O
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
SMILESCC1=Cc2cc(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(Cl)c3)c(C)cc2C1
InChIInChI=1S/C22H18ClF2N3O/c1-12-5-15-7-13(2)20(9-16(15)6-12)26-22-27-21(29)19(25)11-28(22)10-14-3-4-18(24)17(23)8-14/h3-4,6-9,11H,5,10H2,1-2H3,(H,26,27,29)
InChIKeyZNOJVSMGZABPKB-UHFFFAOYSA-N
XLogP5.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one with MolForge

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
CID 158199491
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
CID 145173757
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134291033
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,4-dimethyl-1H-inden-5-yl)amino]-5-ethylpyrimidin-4-one
CID 145174020
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one (CID 162169284) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one is CC1=Cc2cc(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(Cl)c3)c(C)cc2C1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
The InChIKey is ZNOJVSMGZABPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O/c1-12-5-15-7-13(2)20(9-16(15)6-12)26-22-27-21(29)19(25)11-28(22)10-14-3-4-18(24)17(23)8-14/h3-4,6-9,11H,5,10H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one has a molecular weight of 413.86 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 162169284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).