3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one

C13H14IN3O2 — CID 81149893

IUPAC3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCOc1cc(N)cc(Cn2cnc(C)c(I)c2=O)c1
InChIInChI=1S/C13H14IN3O2/c1-8-12(14)13(18)17(7-16-8)6-9-3-10(15)5-11(4-9)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyBBQNLYNHDHINFY-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.80
Rot. Bonds3

About 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 81149893) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID81149893
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCOc1cc(N)cc(Cn2cnc(C)c(I)c2=O)c1
InChIInChI=1S/C13H14IN3O2/c1-8-12(14)13(18)17(7-16-8)6-9-3-10(15)5-11(4-9)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyBBQNLYNHDHINFY-UHFFFAOYSA-N
XLogP1.80
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 81149893) is 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is COc1cc(N)cc(Cn2cnc(C)c(I)c2=O)c1.
What is the InChIKey of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is BBQNLYNHDHINFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c1-8-12(14)13(18)17(7-16-8)6-9-3-10(15)5-11(4-9)19-2/h3-5,7H,6,15H2,1-2H3.
What are the key properties of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 371.18 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 81149893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).