N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine

C14H20FN3O — CID 125136176

IUPACN-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(N[C@@H]2CCC[C@@H]3OCC[C@@H]32)c1F
InChIInChI=1S/C14H20FN3O/c1-2-10-13(15)14(17-8-16-10)18-11-4-3-5-12-9(11)6-7-19-12/h8-9,11-12H,2-7H2,1H3,(H,16,17,18)/t9-,11-,12+/m1/s1
InChIKeyVWYBYZWJJGLBNS-JLLWLGSASA-N
MW265.33 g/mol
LogP2.55
Rot. Bonds3

About N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine

N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine (PubChem CID 125136176) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine
PubChem CID125136176
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC NameN-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(N[C@@H]2CCC[C@@H]3OCC[C@@H]32)c1F
InChIInChI=1S/C14H20FN3O/c1-2-10-13(15)14(17-8-16-10)18-11-4-3-5-12-9(11)6-7-19-12/h8-9,11-12H,2-7H2,1H3,(H,16,17,18)/t9-,11-,12+/m1/s1
InChIKeyVWYBYZWJJGLBNS-JLLWLGSASA-N
XLogP2.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine (CID 125136176) is N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine is CCc1ncnc(N[C@@H]2CCC[C@@H]3OCC[C@@H]32)c1F.
What is the InChIKey of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
The InChIKey is VWYBYZWJJGLBNS-JLLWLGSASA-N. The full InChI is InChI=1S/C14H20FN3O/c1-2-10-13(15)14(17-8-16-10)18-11-4-3-5-12-9(11)6-7-19-12/h8-9,11-12H,2-7H2,1H3,(H,16,17,18)/t9-,11-,12+/m1/s1.
What are the key properties of N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine has a molecular weight of 265.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-ethyl-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 125136176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).