1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one

C16H16F2N8O3 — CID 123648660

IUPAC1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
SMILESC=Nc1nc(Nc2cc(-n3nnn(C)c3=O)c(OCC(C)O)cc2F)ncc1F
InChIInChI=1S/C16H16F2N8O3/c1-8(27)7-29-13-4-9(17)11(5-12(13)26-16(28)25(3)23-24-26)21-15-20-6-10(18)14(19-2)22-15/h4-6,8,27H,2,7H2,1,3H3,(H,20,21,22)
InChIKeyLNODLNMCXPQOTE-UHFFFAOYSA-N
MW406.35 g/mol
LogP0.87
Rot. Bonds7

About 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one

1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 123648660) has the molecular formula C16H16F2N8O3 and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID123648660
Molecular FormulaC16H16F2N8O3
Molecular Weight406.35 g/mol
Exact Mass406.13
IUPAC Name1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
SMILESC=Nc1nc(Nc2cc(-n3nnn(C)c3=O)c(OCC(C)O)cc2F)ncc1F
InChIInChI=1S/C16H16F2N8O3/c1-8(27)7-29-13-4-9(17)11(5-12(13)26-16(28)25(3)23-24-26)21-15-20-6-10(18)14(19-2)22-15/h4-6,8,27H,2,7H2,1,3H3,(H,20,21,22)
InChIKeyLNODLNMCXPQOTE-UHFFFAOYSA-N
XLogP0.87
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one (CID 123648660) is 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one is C=Nc1nc(Nc2cc(-n3nnn(C)c3=O)c(OCC(C)O)cc2F)ncc1F.
What is the InChIKey of 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is LNODLNMCXPQOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N8O3/c1-8(27)7-29-13-4-9(17)11(5-12(13)26-16(28)25(3)23-24-26)21-15-20-6-10(18)14(19-2)22-15/h4-6,8,27H,2,7H2,1,3H3,(H,20,21,22).
What are the key properties of 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 406.35 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 123648660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).