1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one

C15H16F2N8O4 — CID 129253668

IUPAC1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(Nc3ncc(F)c(N)n3)c(F)cc2OCC(O)CO)c1=O
InChIInChI=1S/C15H16F2N8O4/c1-24-15(28)25(23-22-24)11-3-10(20-14-19-4-9(17)13(18)21-14)8(16)2-12(11)29-6-7(27)5-26/h2-4,7,26-27H,5-6H2,1H3,(H3,18,19,20,21)
InChIKeyQYODUOZRJIWASU-UHFFFAOYSA-N
MW410.34 g/mol
LogP-0.91
Rot. Bonds7

About 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one

1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 129253668) has the molecular formula C15H16F2N8O4 and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID129253668
Molecular FormulaC15H16F2N8O4
Molecular Weight410.34 g/mol
Exact Mass410.13
IUPAC Name1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(Nc3ncc(F)c(N)n3)c(F)cc2OCC(O)CO)c1=O
InChIInChI=1S/C15H16F2N8O4/c1-24-15(28)25(23-22-24)11-3-10(20-14-19-4-9(17)13(18)21-14)8(16)2-12(11)29-6-7(27)5-26/h2-4,7,26-27H,5-6H2,1H3,(H3,18,19,20,21)
InChIKeyQYODUOZRJIWASU-UHFFFAOYSA-N
XLogP-0.91
TPSA166.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
CID 123648660
1-[4-fluoro-2-[(2R)-2-hydroxypropoxy]-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
CID 134331823
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
CID 90199069
1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one
CID 123694976
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxyethoxy)phenyl]-4-methyltetrazol-5-one
CID 71811556
1-[5-[[4-[(8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyltetrazol-5-one
CID 123255560
1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
CID 122531861
1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
CID 121300535
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one
CID 140623769
1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
CID 90199021
1-[5-ethyl-4-fluoro-2-(2-hydroxyethoxy)phenyl]-4-methyltetrazol-5-one
CID 122531879
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 71811728

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one (CID 129253668) is 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(Nc3ncc(F)c(N)n3)c(F)cc2OCC(O)CO)c1=O.
What is the InChIKey of 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is QYODUOZRJIWASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N8O4/c1-24-15(28)25(23-22-24)11-3-10(20-14-19-4-9(17)13(18)21-14)8(16)2-12(11)29-6-7(27)5-26/h2-4,7,26-27H,5-6H2,1H3,(H3,18,19,20,21).
What are the key properties of 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one?
1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 410.34 g/mol, XLogP of -0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 129253668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).