3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide

C19H18BrN5O — CID 135380856

IUPAC3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2cc(NCCc3ccc(Br)cc3)ncn2)c1
InChIInChI=1S/C19H18BrN5O/c20-16-6-4-13(5-7-16)8-9-22-18-11-17(23-12-24-18)14-2-1-3-15(10-14)19(21)25-26/h1-7,10-12,26H,8-9H2,(H2,21,25)(H,22,23,24)
InChIKeyNAYJEEXEDOYKQY-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.66
Rot. Bonds6

About 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide

3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 135380856) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID135380856
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(-c2cc(NCCc3ccc(Br)cc3)ncn2)c1
InChIInChI=1S/C19H18BrN5O/c20-16-6-4-13(5-7-16)8-9-22-18-11-17(23-12-24-18)14-2-1-3-15(10-14)19(21)25-26/h1-7,10-12,26H,8-9H2,(H2,21,25)(H,22,23,24)
InChIKeyNAYJEEXEDOYKQY-UHFFFAOYSA-N
XLogP3.66
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide (CID 135380856) is 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(-c2cc(NCCc3ccc(Br)cc3)ncn2)c1.
What is the InChIKey of 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is NAYJEEXEDOYKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c20-16-6-4-13(5-7-16)8-9-22-18-11-17(23-12-24-18)14-2-1-3-15(10-14)19(21)25-26/h1-7,10-12,26H,8-9H2,(H2,21,25)(H,22,23,24).
What are the key properties of 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide?
3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 412.29 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 135380856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).