5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine

C12H19BrClN3O — CID 107156206

IUPAC5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCC(Cl)CC(C)(C)C)ncc1Br
InChIInChI=1S/C12H19BrClN3O/c1-12(2,3)5-8(14)6-15-11-16-7-9(13)10(17-11)18-4/h7-8H,5-6H2,1-4H3,(H,15,16,17)
InChIKeyMVOXVKXMKKKQKH-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.70
Rot. Bonds5

About 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine

5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine (PubChem CID 107156206) has the molecular formula C12H19BrClN3O and a molecular weight of 336.66 g/mol. Its IUPAC name is 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine
PubChem CID107156206
Molecular FormulaC12H19BrClN3O
Molecular Weight336.66 g/mol
Exact Mass335.04
IUPAC Name5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCC(Cl)CC(C)(C)C)ncc1Br
InChIInChI=1S/C12H19BrClN3O/c1-12(2,3)5-8(14)6-15-11-16-7-9(13)10(17-11)18-4/h7-8H,5-6H2,1-4H3,(H,15,16,17)
InChIKeyMVOXVKXMKKKQKH-UHFFFAOYSA-N
XLogP3.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol
CID 103746013
5-bromo-N-(2-ethoxypropyl)-4-methoxypyrimidin-2-amine
CID 103746057
5-bromo-4-methoxy-N-(2-methylsulfinylpropyl)pyrimidin-2-amine
CID 103846782
1-N-(5-bromo-4-methoxypyrimidin-2-yl)pentane-1,2-diamine
CID 106999965
5-bromo-4-methoxy-N-(2-methoxyethyl)pyrimidin-2-amine
CID 103726573
5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 103746080
5-bromo-N-(4-chloro-2-methylbutan-2-yl)-4-methoxypyrimidin-2-amine
CID 106999872
5-bromo-N-iodo-4-methoxypyrimidin-2-amine
CID 147407713
5-bromo-4-methoxy-N-(4-methoxybutyl)pyrimidin-2-amine
CID 103745831
5-bromo-N-[(2-bromophenyl)methyl]-4-methoxypyrimidin-2-amine
CID 103745919
5-bromo-N-(2-cyclobutylethyl)-4-methoxypyrimidin-2-amine
CID 103748709
5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine
CID 106997923

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine (CID 107156206) is 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine is COc1nc(NCC(Cl)CC(C)(C)C)ncc1Br.
What is the InChIKey of 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine?
The InChIKey is MVOXVKXMKKKQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN3O/c1-12(2,3)5-8(14)6-15-11-16-7-9(13)10(17-11)18-4/h7-8H,5-6H2,1-4H3,(H,15,16,17).
What are the key properties of 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine?
5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine has a molecular weight of 336.66 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloro-4,4-dimethylpentyl)-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 107156206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).