2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine

C14H18FN7O — CID 90077103

IUPAC2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
SMILESCCNc1nc(/N=C(\N)Nc2ccc(F)cc2)nc(N)c1OC
InChIInChI=1S/C14H18FN7O/c1-3-18-12-10(23-2)11(16)20-14(21-12)22-13(17)19-9-6-4-8(15)5-7-9/h4-7H,3H2,1-2H3,(H6,16,17,18,19,20,21,22)
InChIKeyGANBHVLQURPYOC-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.70
Rot. Bonds5

About 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine

2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine (PubChem CID 90077103) has the molecular formula C14H18FN7O and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
PubChem CID90077103
Molecular FormulaC14H18FN7O
Molecular Weight319.34 g/mol
Exact Mass319.16
IUPAC Name2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
SMILESCCNc1nc(/N=C(\N)Nc2ccc(F)cc2)nc(N)c1OC
InChIInChI=1S/C14H18FN7O/c1-3-18-12-10(23-2)11(16)20-14(21-12)22-13(17)19-9-6-4-8(15)5-7-9/h4-7H,3H2,1-2H3,(H6,16,17,18,19,20,21,22)
InChIKeyGANBHVLQURPYOC-UHFFFAOYSA-N
XLogP1.70
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The IUPAC name of 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine (CID 90077103) is 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine.
What is the SMILES notation for 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The canonical SMILES for 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine is CCNc1nc(/N=C(\N)Nc2ccc(F)cc2)nc(N)c1OC.
What is the InChIKey of 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The InChIKey is GANBHVLQURPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN7O/c1-3-18-12-10(23-2)11(16)20-14(21-12)22-13(17)19-9-6-4-8(15)5-7-9/h4-7H,3H2,1-2H3,(H6,16,17,18,19,20,21,22).
What are the key properties of 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine has a molecular weight of 319.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-1-(4-fluorophenyl)guanidine is sourced from PubChem (CID 90077103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).