5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine

C12H15BrClN3 — CID 106193795

IUPAC5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine
SMILESClc1ncnc(NCCC2=CCCCC2)c1Br
InChIInChI=1S/C12H15BrClN3/c13-10-11(14)16-8-17-12(10)15-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,15,16,17)
InChIKeyRYAHCMKGTBUREN-UHFFFAOYSA-N
MW316.63 g/mol
LogP4.19
Rot. Bonds4

About 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine

5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 106193795) has the molecular formula C12H15BrClN3 and a molecular weight of 316.63 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine
PubChem CID106193795
Molecular FormulaC12H15BrClN3
Molecular Weight316.63 g/mol
Exact Mass315.01
IUPAC Name5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine
SMILESClc1ncnc(NCCC2=CCCCC2)c1Br
InChIInChI=1S/C12H15BrClN3/c13-10-11(14)16-8-17-12(10)15-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,15,16,17)
InChIKeyRYAHCMKGTBUREN-UHFFFAOYSA-N
XLogP4.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine (CID 106193795) is 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine is Clc1ncnc(NCCC2=CCCCC2)c1Br.
What is the InChIKey of 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is RYAHCMKGTBUREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3/c13-10-11(14)16-8-17-12(10)15-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,15,16,17).
What are the key properties of 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine?
5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 316.63 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 106193795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).