4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide

C13H19BrF2N6O — CID 109459654

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C13H19BrF2N6O/c1-17-12(19-8-10(15)16)21-3-5-22(6-4-21)13-18-7-9(14)11(20-13)23-2/h7,10H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyNPBUPPVBSYDVFZ-UHFFFAOYSA-N
MW393.24 g/mol
LogP1.21
Rot. Bonds4

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 109459654) has the molecular formula C13H19BrF2N6O and a molecular weight of 393.24 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID109459654
Molecular FormulaC13H19BrF2N6O
Molecular Weight393.24 g/mol
Exact Mass392.08
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C13H19BrF2N6O/c1-17-12(19-8-10(15)16)21-3-5-22(6-4-21)13-18-7-9(14)11(20-13)23-2/h7,10H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyNPBUPPVBSYDVFZ-UHFFFAOYSA-N
XLogP1.21
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 51.21
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-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide (CID 109459654) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is NPBUPPVBSYDVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N6O/c1-17-12(19-8-10(15)16)21-3-5-22(6-4-21)13-18-7-9(14)11(20-13)23-2/h7,10H,3-6,8H2,1-2H3,(H,17,19).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 393.24 g/mol, XLogP of 1.21, 4 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-(2,2-difluoroethyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109459654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).