1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

C21H18F2N4O2 — CID 145174010

IUPAC1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O
InChIInChI=1S/C21H18F2N4O2/c1-12-6-16-17(24-12)4-3-5-18(16)25-21-26-20(28)19(29-2)11-27(21)10-13-7-14(22)9-15(23)8-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28)
InChIKeyFPYNXJOIIDKKKJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.11
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (PubChem CID 145174010) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
PubChem CID145174010
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O
InChIInChI=1S/C21H18F2N4O2/c1-12-6-16-17(24-12)4-3-5-18(16)25-21-26-20(28)19(29-2)11-27(21)10-13-7-14(22)9-15(23)8-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28)
InChIKeyFPYNXJOIIDKKKJ-UHFFFAOYSA-N
XLogP4.11
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one
CID 145173861
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290902
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
CID 134290941
N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide
CID 134290918

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (CID 145174010) is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cccc3[nH]c(C)cc23)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The InChIKey is FPYNXJOIIDKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-12-6-16-17(24-12)4-3-5-18(16)25-21-26-20(28)19(29-2)11-27(21)10-13-7-14(22)9-15(23)8-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one has a molecular weight of 396.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 145174010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).