N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine

C13H22BrN3O — CID 112639369

IUPACN-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine
SMILESCCCCN(CCBr)c1nccc(OCCC)n1
InChIInChI=1S/C13H22BrN3O/c1-3-5-9-17(10-7-14)13-15-8-6-12(16-13)18-11-4-2/h6,8H,3-5,7,9-11H2,1-2H3
InChIKeyKOJRTNIPRZHQFH-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.27
Rot. Bonds9

About N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine

N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine (PubChem CID 112639369) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine
PubChem CID112639369
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine
SMILESCCCCN(CCBr)c1nccc(OCCC)n1
InChIInChI=1S/C13H22BrN3O/c1-3-5-9-17(10-7-14)13-15-8-6-12(16-13)18-11-4-2/h6,8H,3-5,7,9-11H2,1-2H3
InChIKeyKOJRTNIPRZHQFH-UHFFFAOYSA-N
XLogP3.27
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.27
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)-N-butyl-4-methoxypyrimidin-2-amine
CID 80668756
N'-butyl-N'-(4-propoxypyrimidin-2-yl)ethane-1,2-diamine
CID 112639107
N-(2-bromoethyl)-N-methyl-4-propoxypyrimidin-2-amine
CID 112639376
N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine
CID 112639203
N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine
CID 112639176
N-butyl-N-ethyl-4-methoxypyrimidin-2-amine
CID 78818754
2-[2-(dimethylamino)ethyl-(4-propoxypyrimidin-2-yl)amino]acetic acid
CID 107424754
N-(2-bromoethyl)-N-butyl-5-methylpyrimidin-2-amine
CID 80669848
methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate
CID 112638953
N'-(4-propan-2-yloxypyrimidin-2-yl)-N'-propylpropane-1,3-diamine
CID 112636277
4-propoxypyrimidin-2-amine
CID 79002172
N'-cyclopropyl-N'-(4-propoxypyrimidin-2-yl)ethane-1,2-diamine
CID 112639469

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine (CID 112639369) is N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine is CCCCN(CCBr)c1nccc(OCCC)n1.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine?
The InChIKey is KOJRTNIPRZHQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-5-9-17(10-7-14)13-15-8-6-12(16-13)18-11-4-2/h6,8H,3-5,7,9-11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine?
N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine has a molecular weight of 316.24 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine is sourced from PubChem (CID 112639369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).