N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C14H17FIN3O — CID 110918572

IUPACN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCc1c(CNC2=NCCCN2)oc2ccc(F)cc12.I
InChIInChI=1S/C14H16FN3O.HI/c1-9-11-7-10(15)3-4-12(11)19-13(9)8-18-14-16-5-2-6-17-14;/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,18);1H
InChIKeyZQWWHIKRRCEUOS-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.94
Rot. Bonds2

About N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110918572) has the molecular formula C14H17FIN3O and a molecular weight of 389.21 g/mol. Its IUPAC name is N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110918572
Molecular FormulaC14H17FIN3O
Molecular Weight389.21 g/mol
Exact Mass389.04
IUPAC NameN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCc1c(CNC2=NCCCN2)oc2ccc(F)cc12.I
InChIInChI=1S/C14H16FN3O.HI/c1-9-11-7-10(15)3-4-12(11)19-13(9)8-18-14-16-5-2-6-17-14;/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,18);1H
InChIKeyZQWWHIKRRCEUOS-UHFFFAOYSA-N
XLogP2.94
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110918572) is N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Cc1c(CNC2=NCCCN2)oc2ccc(F)cc12.I.
What is the InChIKey of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is ZQWWHIKRRCEUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O.HI/c1-9-11-7-10(15)3-4-12(11)19-13(9)8-18-14-16-5-2-6-17-14;/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,18);1H.
What are the key properties of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 389.21 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110918572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).