3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol

C21H19F2N5O — CID 144832228

IUPAC3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1CCCc2cc(F)ccc21
InChIInChI=1S/C21H19F2N5O/c22-13-4-5-16-11(6-13)2-1-3-17(16)28-21-18(20(25)26-10-27-21)19(24)12-7-14(23)9-15(29)8-12/h4-10,17,24,29H,1-3H2,(H3,25,26,27,28)/b24-19+
InChIKeyXQOHHOPEVIQYFC-LYBHJNIJSA-N
MW395.41 g/mol
LogP3.95
Rot. Bonds4

About 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol

3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol (PubChem CID 144832228) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
PubChem CID144832228
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1CCCc2cc(F)ccc21
InChIInChI=1S/C21H19F2N5O/c22-13-4-5-16-11(6-13)2-1-3-17(16)28-21-18(20(25)26-10-27-21)19(24)12-7-14(23)9-15(29)8-12/h4-10,17,24,29H,1-3H2,(H3,25,26,27,28)/b24-19+
InChIKeyXQOHHOPEVIQYFC-LYBHJNIJSA-N
XLogP3.95
TPSA107.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol (CID 144832228) is 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol is [H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1CCCc2cc(F)ccc21.
What is the InChIKey of 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The InChIKey is XQOHHOPEVIQYFC-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-13-4-5-16-11(6-13)2-1-3-17(16)28-21-18(20(25)26-10-27-21)19(24)12-7-14(23)9-15(29)8-12/h4-10,17,24,29H,1-3H2,(H3,25,26,27,28)/b24-19+.
What are the key properties of 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol has a molecular weight of 395.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol is sourced from PubChem (CID 144832228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).