4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide

C14H22BrFN6O — CID 109459470

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCF)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C14H22BrFN6O/c1-17-13(18-5-3-4-16)21-6-8-22(9-7-21)14-19-10-11(15)12(20-14)23-2/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyJXSKVLZETFCYHS-UHFFFAOYSA-N
MW389.27 g/mol
LogP1.30
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 109459470) has the molecular formula C14H22BrFN6O and a molecular weight of 389.27 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID109459470
Molecular FormulaC14H22BrFN6O
Molecular Weight389.27 g/mol
Exact Mass388.10
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCF)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C14H22BrFN6O/c1-17-13(18-5-3-4-16)21-6-8-22(9-7-21)14-19-10-11(15)12(20-14)23-2/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyJXSKVLZETFCYHS-UHFFFAOYSA-N
XLogP1.30
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide (CID 109459470) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCCF)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is JXSKVLZETFCYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN6O/c1-17-13(18-5-3-4-16)21-6-8-22(9-7-21)14-19-10-11(15)12(20-14)23-2/h10H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 389.27 g/mol, XLogP of 1.30, 5 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-(3-fluoropropyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109459470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).