5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine

C10H13BrClN3O — CID 106999790

IUPAC5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCC2CC(Cl)C2)ncc1Br
InChIInChI=1S/C10H13BrClN3O/c1-16-9-8(11)5-14-10(15-9)13-4-6-2-7(12)3-6/h5-7H,2-4H2,1H3,(H,13,14,15)
InChIKeyHXSGSRDXPCSFSI-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.68
Rot. Bonds4

About 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine

5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine (PubChem CID 106999790) has the molecular formula C10H13BrClN3O and a molecular weight of 306.59 g/mol. Its IUPAC name is 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine
PubChem CID106999790
Molecular FormulaC10H13BrClN3O
Molecular Weight306.59 g/mol
Exact Mass304.99
IUPAC Name5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCC2CC(Cl)C2)ncc1Br
InChIInChI=1S/C10H13BrClN3O/c1-16-9-8(11)5-14-10(15-9)13-4-6-2-7(12)3-6/h5-7H,2-4H2,1H3,(H,13,14,15)
InChIKeyHXSGSRDXPCSFSI-UHFFFAOYSA-N
XLogP2.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine (CID 106999790) is 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine is COc1nc(NCC2CC(Cl)C2)ncc1Br.
What is the InChIKey of 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine?
The InChIKey is HXSGSRDXPCSFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O/c1-16-9-8(11)5-14-10(15-9)13-4-6-2-7(12)3-6/h5-7H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine?
5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine has a molecular weight of 306.59 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chlorocyclobutyl)methyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 106999790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).