N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine

C11H15BrIN3 — CID 102637613

IUPACN-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine
SMILESCN(c1ncc(I)cn1)C1CCCCC1Br
InChIInChI=1S/C11H15BrIN3/c1-16(10-5-3-2-4-9(10)12)11-14-6-8(13)7-15-11/h6-7,9-10H,2-5H2,1H3
InChIKeyGOAPBVNLFLZCFQ-UHFFFAOYSA-N
MW396.07 g/mol
LogP3.22
Rot. Bonds2

About N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine

N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine (PubChem CID 102637613) has the molecular formula C11H15BrIN3 and a molecular weight of 396.07 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine
PubChem CID102637613
Molecular FormulaC11H15BrIN3
Molecular Weight396.07 g/mol
Exact Mass394.95
IUPAC NameN-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine
SMILESCN(c1ncc(I)cn1)C1CCCCC1Br
InChIInChI=1S/C11H15BrIN3/c1-16(10-5-3-2-4-9(10)12)11-14-6-8(13)7-15-11/h6-7,9-10H,2-5H2,1H3
InChIKeyGOAPBVNLFLZCFQ-UHFFFAOYSA-N
XLogP3.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine?
The IUPAC name of N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine (CID 102637613) is N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine is CN(c1ncc(I)cn1)C1CCCCC1Br.
What is the InChIKey of N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine?
The InChIKey is GOAPBVNLFLZCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrIN3/c1-16(10-5-3-2-4-9(10)12)11-14-6-8(13)7-15-11/h6-7,9-10H,2-5H2,1H3.
What are the key properties of N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine?
N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine has a molecular weight of 396.07 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-5-iodo-N-methylpyrimidin-2-amine is sourced from PubChem (CID 102637613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).