5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine

C11H16BrN3O2 — CID 103768548

IUPAC5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine
SMILESC=C(C)COCCNc1ncc(Br)c(OC)n1
InChIInChI=1S/C11H16BrN3O2/c1-8(2)7-17-5-4-13-11-14-6-9(12)10(15-11)16-3/h6H,1,4-5,7H2,2-3H3,(H,13,14,15)
InChIKeyCGUGCMIIPFBVOI-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.25
Rot. Bonds7

About 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine

5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine (PubChem CID 103768548) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine
PubChem CID103768548
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine
SMILESC=C(C)COCCNc1ncc(Br)c(OC)n1
InChIInChI=1S/C11H16BrN3O2/c1-8(2)7-17-5-4-13-11-14-6-9(12)10(15-11)16-3/h6H,1,4-5,7H2,2-3H3,(H,13,14,15)
InChIKeyCGUGCMIIPFBVOI-UHFFFAOYSA-N
XLogP2.25
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine (CID 103768548) is 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine is C=C(C)COCCNc1ncc(Br)c(OC)n1.
What is the InChIKey of 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine?
The InChIKey is CGUGCMIIPFBVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-8(2)7-17-5-4-13-11-14-6-9(12)10(15-11)16-3/h6H,1,4-5,7H2,2-3H3,(H,13,14,15).
What are the key properties of 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine?
5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine has a molecular weight of 302.17 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 103768548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).