N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine

C12H17BrIN3 — CID 80675574

IUPACN-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine
SMILESBrCCN(c1ncncc1I)C1CCCCC1
InChIInChI=1S/C12H17BrIN3/c13-6-7-17(10-4-2-1-3-5-10)12-11(14)8-15-9-16-12/h8-10H,1-7H2
InChIKeyMGWTZKRYXSNXPA-UHFFFAOYSA-N
MW410.10 g/mol
LogP3.62
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine

N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine (PubChem CID 80675574) has the molecular formula C12H17BrIN3 and a molecular weight of 410.10 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine
PubChem CID80675574
Molecular FormulaC12H17BrIN3
Molecular Weight410.10 g/mol
Exact Mass408.97
IUPAC NameN-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine
SMILESBrCCN(c1ncncc1I)C1CCCCC1
InChIInChI=1S/C12H17BrIN3/c13-6-7-17(10-4-2-1-3-5-10)12-11(14)8-15-9-16-12/h8-10H,1-7H2
InChIKeyMGWTZKRYXSNXPA-UHFFFAOYSA-N
XLogP3.62
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.10
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-N-cyclobutyl-5-iodopyrimidin-4-amine
CID 102871338
N'-cyclobutyl-N'-(5-iodopyrimidin-4-yl)ethane-1,2-diamine
CID 102874836
N,N-dicyclohexyl-5-iodopyrimidin-4-amine
CID 66342186
2-[cyclopentyl-(5-iodopyrimidin-4-yl)amino]acetamide
CID 66318147
N-cyclopropyl-5-iodo-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 66320184
N-(2-bromoethyl)-N-cyclopentyl-3-methylpyridin-2-amine
CID 80668380
5-bromo-N-(2-bromoethyl)-N-cyclohexyl-3-methylpyridin-2-amine
CID 80677070
N-(2-bromoethyl)-N-cyclopentyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 80668669
N'-(5-bromopyrimidin-4-yl)-N'-cyclopentylpropane-1,3-diamine
CID 66341181
N-cyclopropyl-5-iodo-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 66318811
N-(2-bromoethyl)-N-cyclopentyl-5-methylpyrimidin-2-amine
CID 80669094
N-(2-bromoethyl)-N-cyclohexyl-6-propan-2-ylpyrimidin-4-amine
CID 80677181

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine (CID 80675574) is N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine is BrCCN(c1ncncc1I)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine?
The InChIKey is MGWTZKRYXSNXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrIN3/c13-6-7-17(10-4-2-1-3-5-10)12-11(14)8-15-9-16-12/h8-10H,1-7H2.
What are the key properties of N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine?
N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine has a molecular weight of 410.10 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclohexyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 80675574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).