5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine

C12H16BrN3O — CID 80868300

IUPAC5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine
SMILESCC1CC=CCC1COc1nc(N)ncc1Br
InChIInChI=1S/C12H16BrN3O/c1-8-4-2-3-5-9(8)7-17-11-10(13)6-15-12(14)16-11/h2-3,6,8-9H,4-5,7H2,1H3,(H2,14,15,16)
InChIKeyJVPZQUCIHBPNAE-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine

5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine (PubChem CID 80868300) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine
PubChem CID80868300
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine
SMILESCC1CC=CCC1COc1nc(N)ncc1Br
InChIInChI=1S/C12H16BrN3O/c1-8-4-2-3-5-9(8)7-17-11-10(13)6-15-12(14)16-11/h2-3,6,8-9H,4-5,7H2,1H3,(H2,14,15,16)
InChIKeyJVPZQUCIHBPNAE-UHFFFAOYSA-N
XLogP2.80
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine (CID 80868300) is 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine is CC1CC=CCC1COc1nc(N)ncc1Br.
What is the InChIKey of 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine?
The InChIKey is JVPZQUCIHBPNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8-4-2-3-5-9(8)7-17-11-10(13)6-15-12(14)16-11/h2-3,6,8-9H,4-5,7H2,1H3,(H2,14,15,16).
What are the key properties of 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine?
5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine has a molecular weight of 298.18 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 80868300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).