2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one

C7H12BN3O2 — CID 89277885

IUPAC2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one
SMILESCB(OCN)c1ncc(C)c(=O)[nH]1
InChIInChI=1S/C7H12BN3O2/c1-5-3-10-7(11-6(5)12)8(2)13-4-9/h3H,4,9H2,1-2H3,(H,10,11,12)
InChIKeyIZOGNVGLZQNTQX-UHFFFAOYSA-N
MW181.00 g/mol
LogP-1.16
Rot. Bonds3

About 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one

2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 89277885) has the molecular formula C7H12BN3O2 and a molecular weight of 181.00 g/mol. Its IUPAC name is 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID89277885
Molecular FormulaC7H12BN3O2
Molecular Weight181.00 g/mol
Exact Mass181.10
IUPAC Name2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one
SMILESCB(OCN)c1ncc(C)c(=O)[nH]1
InChIInChI=1S/C7H12BN3O2/c1-5-3-10-7(11-6(5)12)8(2)13-4-9/h3H,4,9H2,1-2H3,(H,10,11,12)
InChIKeyIZOGNVGLZQNTQX-UHFFFAOYSA-N
XLogP-1.16
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.00
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one (CID 89277885) is 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one is CB(OCN)c1ncc(C)c(=O)[nH]1.
What is the InChIKey of 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is IZOGNVGLZQNTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN3O2/c1-5-3-10-7(11-6(5)12)8(2)13-4-9/h3H,4,9H2,1-2H3,(H,10,11,12).
What are the key properties of 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one?
2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 181.00 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[aminomethoxy(methyl)boranyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 89277885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).