4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide

C12H19BrN6O — CID 86781019

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide
SMILESCC/N=C(\N)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C12H19BrN6O/c1-3-15-11(14)18-4-6-19(7-5-18)12-16-8-9(13)10(17-12)20-2/h8H,3-7H2,1-2H3,(H2,14,15)
InChIKeyPWHLTAOULBBDEU-UHFFFAOYSA-N
MW343.23 g/mol
LogP0.70
Rot. Bonds3

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide (PubChem CID 86781019) has the molecular formula C12H19BrN6O and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide
PubChem CID86781019
Molecular FormulaC12H19BrN6O
Molecular Weight343.23 g/mol
Exact Mass342.08
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide
SMILESCC/N=C(\N)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C12H19BrN6O/c1-3-15-11(14)18-4-6-19(7-5-18)12-16-8-9(13)10(17-12)20-2/h8H,3-7H2,1-2H3,(H2,14,15)
InChIKeyPWHLTAOULBBDEU-UHFFFAOYSA-N
XLogP0.70
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide (CID 86781019) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide is CC/N=C(\N)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide?
The InChIKey is PWHLTAOULBBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN6O/c1-3-15-11(14)18-4-6-19(7-5-18)12-16-8-9(13)10(17-12)20-2/h8H,3-7H2,1-2H3,(H2,14,15).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide has a molecular weight of 343.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 86781019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).