1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one

C11H12FN5O — CID 57107900

IUPAC1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one
SMILESCNc1ncn(Cc2c(F)ccnc2C)c(=O)n1
InChIInChI=1S/C11H12FN5O/c1-7-8(9(12)3-4-14-7)5-17-6-15-10(13-2)16-11(17)18/h3-4,6H,5H2,1-2H3,(H,13,16,18)
InChIKeyBQFXMIPMJJDOKS-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.57
Rot. Bonds3

About 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one

1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one (PubChem CID 57107900) has the molecular formula C11H12FN5O and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one
PubChem CID57107900
Molecular FormulaC11H12FN5O
Molecular Weight249.25 g/mol
Exact Mass249.10
IUPAC Name1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one
SMILESCNc1ncn(Cc2c(F)ccnc2C)c(=O)n1
InChIInChI=1S/C11H12FN5O/c1-7-8(9(12)3-4-14-7)5-17-6-15-10(13-2)16-11(17)18/h3-4,6H,5H2,1-2H3,(H,13,16,18)
InChIKeyBQFXMIPMJJDOKS-UHFFFAOYSA-N
XLogP0.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-N'-[2-(4-pyridinyl)ethyl]urea
CID 894512
1-(4-Fluorophenyl)-3-(4-methylpyridin-2-yl)urea
CID 708785
1-(3-Fluorophenyl)-3-(4-methylpyridin-2-yl)urea
CID 653592
N-(2,4-difluorophenyl)-N'-(3-pyridinylmethyl)urea
CID 970259
N-cyclohexyl-N'-[2-(dimethylamino)-2-pyridin-3-ylethyl]urea
CID 3237480
(S)-4-(4-Fluorophenyl)-5-[2-(3-methylbutan-2-ylamino)pyridin-4-yl]-1,3-dihydroimidazol-2-one
CID 46838229
4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1,3-dihydroimidazol-2-one
CID 46838231
N-(4-fluorophenyl)-N'-(4-pyridinylmethyl)urea
CID 895223
1-(2-Fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 310676
1-(3-methyl(2-pyridyl))-4-(methyl-amino)-7-(trifluoromethyl)pyrido[2,3-d]-pyrimidin-2(1H)-one
CID 150251289
1-(2-Fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 901030
N-(2,4-difluorophenyl)-N'-[1-(4-pyridinyl)ethyl]urea
CID 2956787

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one?
The IUPAC name of 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one (CID 57107900) is 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one is CNc1ncn(Cc2c(F)ccnc2C)c(=O)n1.
What is the InChIKey of 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one?
The InChIKey is BQFXMIPMJJDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O/c1-7-8(9(12)3-4-14-7)5-17-6-15-10(13-2)16-11(17)18/h3-4,6H,5H2,1-2H3,(H,13,16,18).
What are the key properties of 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one?
1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one has a molecular weight of 249.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-methyl-3-pyridinyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one is sourced from PubChem (CID 57107900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).