N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine

C13H22BrN3O — CID 80680182

IUPACN-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine
SMILESCCC(CC)N(CCBr)c1ncnc(OC)c1C
InChIInChI=1S/C13H22BrN3O/c1-5-11(6-2)17(8-7-14)12-10(3)13(18-4)16-9-15-12/h9,11H,5-8H2,1-4H3
InChIKeyKZPFKULTAPOHQK-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.18
Rot. Bonds7

About N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine

N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine (PubChem CID 80680182) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine
PubChem CID80680182
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine
SMILESCCC(CC)N(CCBr)c1ncnc(OC)c1C
InChIInChI=1S/C13H22BrN3O/c1-5-11(6-2)17(8-7-14)12-10(3)13(18-4)16-9-15-12/h9,11H,5-8H2,1-4H3
InChIKeyKZPFKULTAPOHQK-UHFFFAOYSA-N
XLogP3.18
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-6-ethoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 80670688
N-(2-chloroethyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 66326962
N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 66326136
N'-(2-aminoethyl)-N'-(6-methoxy-5-methylpyrimidin-4-yl)ethane-1,2-diamine
CID 66327161
N-(2-bromoethyl)-3-ethoxy-N-pentan-3-ylpyridin-2-amine
CID 113371355
N'-(6-methoxy-5-methylpyrimidin-4-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 66326747
6-methoxy-4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)pyrimidine-4,5-diamine
CID 112656996
N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 80679479
3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 80679831
4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136972026
3-(6-methoxy-5-methylpyrimidin-4-yl)pentan-2-amine
CID 66326541
6-chloro-N-(2-methoxyethyl)-N-pentan-3-yl-5-propan-2-ylpyrimidin-4-amine
CID 63728997

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine?
The IUPAC name of N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine (CID 80680182) is N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine?
The canonical SMILES for N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine is CCC(CC)N(CCBr)c1ncnc(OC)c1C.
What is the InChIKey of N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine?
The InChIKey is KZPFKULTAPOHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-5-11(6-2)17(8-7-14)12-10(3)13(18-4)16-9-15-12/h9,11H,5-8H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine?
N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine has a molecular weight of 316.24 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-6-methoxy-5-methyl-N-pentan-3-ylpyrimidin-4-amine is sourced from PubChem (CID 80680182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).