3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one

C11H16FN7O — CID 137337278

IUPAC3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCN(C)c1nc(NCCc2n[nH]c(=O)n2C)ncc1F
InChIInChI=1S/C11H16FN7O/c1-18(2)9-7(12)6-14-10(15-9)13-5-4-8-16-17-11(20)19(8)3/h6H,4-5H2,1-3H3,(H,17,20)(H,13,14,15)
InChIKeyUNZXHPKEYQBTGJ-UHFFFAOYSA-N
MW281.30 g/mol
LogP-0.24
Rot. Bonds5

About 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 137337278) has the molecular formula C11H16FN7O and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID137337278
Molecular FormulaC11H16FN7O
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCN(C)c1nc(NCCc2n[nH]c(=O)n2C)ncc1F
InChIInChI=1S/C11H16FN7O/c1-18(2)9-7(12)6-14-10(15-9)13-5-4-8-16-17-11(20)19(8)3/h6H,4-5H2,1-3H3,(H,17,20)(H,13,14,15)
InChIKeyUNZXHPKEYQBTGJ-UHFFFAOYSA-N
XLogP-0.24
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

5-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 136216721
6-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 126688208
2-(5-Fluoro-2-piperazin-1-ylpyrimidin-4-yl)-4,5-dimethyl-1,2,4-triazol-3-one
CID 166859699
1-Ethanimidoyl-1-ethyl-3-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)urea
CID 166859795
3-[2-(2-Aminoethylamino)-5-fluoropyrimidin-4-yl]-1-ethanimidoyl-1-methylurea
CID 166859843
4-Ethyl-2-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-one
CID 167435915
2-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-4H-1,2,4-triazol-3-one
CID 169939260
2-[2-(2-Aminoethylamino)-5-fluoropyrimidin-4-yl]-4-ethyl-5-methyl-1,2,4-triazol-3-one
CID 169940410
tert-butyl N-[2-[[4-(1-ethyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]carbamate
CID 169940459
N~3~-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N~1~,N~3~-dimethyl-beta-alaninamide
CID 72872234
5-fluoro-2-N,4-N,4-N-tripropylpyrimidine-2,4-diamine
CID 80764408
2-N-ethyl-5-fluoro-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 80764671

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 137337278) is 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is CN(C)c1nc(NCCc2n[nH]c(=O)n2C)ncc1F.
What is the InChIKey of 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UNZXHPKEYQBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN7O/c1-18(2)9-7(12)6-14-10(15-9)13-5-4-8-16-17-11(20)19(8)3/h6H,4-5H2,1-3H3,(H,17,20)(H,13,14,15).
What are the key properties of 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 281.30 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137337278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).