(3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide

C16H20BrN7O2 — CID 123287982

IUPAC(3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide
SMILESC[C@@H]1CN(C(N)=NO)CCN1c1ncc(OCc2ccncc2Br)cn1
InChIInChI=1S/C16H20BrN7O2/c1-11-9-23(15(18)22-25)4-5-24(11)16-20-6-13(7-21-16)26-10-12-2-3-19-8-14(12)17/h2-3,6-8,11,25H,4-5,9-10H2,1H3,(H2,18,22)/t11-/m1/s1
InChIKeyOWTHPERVDAFWLQ-LLVKDONJSA-N
MW422.29 g/mol
LogP1.43
Rot. Bonds4

About (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide

(3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide (PubChem CID 123287982) has the molecular formula C16H20BrN7O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide
PubChem CID123287982
Molecular FormulaC16H20BrN7O2
Molecular Weight422.29 g/mol
Exact Mass421.09
IUPAC Name(3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide
SMILESC[C@@H]1CN(C(N)=NO)CCN1c1ncc(OCc2ccncc2Br)cn1
InChIInChI=1S/C16H20BrN7O2/c1-11-9-23(15(18)22-25)4-5-24(11)16-20-6-13(7-21-16)26-10-12-2-3-19-8-14(12)17/h2-3,6-8,11,25H,4-5,9-10H2,1H3,(H2,18,22)/t11-/m1/s1
InChIKeyOWTHPERVDAFWLQ-LLVKDONJSA-N
XLogP1.43
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide?
The IUPAC name of (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide (CID 123287982) is (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide.
What is the SMILES notation for (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide?
The canonical SMILES for (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide is C[C@@H]1CN(C(N)=NO)CCN1c1ncc(OCc2ccncc2Br)cn1.
What is the InChIKey of (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide?
The InChIKey is OWTHPERVDAFWLQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20BrN7O2/c1-11-9-23(15(18)22-25)4-5-24(11)16-20-6-13(7-21-16)26-10-12-2-3-19-8-14(12)17/h2-3,6-8,11,25H,4-5,9-10H2,1H3,(H2,18,22)/t11-/m1/s1.
What are the key properties of (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide?
(3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide has a molecular weight of 422.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[(3-bromo-4-pyridinyl)methoxy]pyrimidin-2-yl]-N'-hydroxy-3-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 123287982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).