3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C11H18BrN5O — CID 77009104

IUPAC3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1ncc(Br)cn1
InChIInChI=1S/C11H18BrN5O/c1-8(2)7-17(4-3-10(13)16-18)11-14-5-9(12)6-15-11/h5-6,8,18H,3-4,7H2,1-2H3,(H2,13,16)
InChIKeyKUJKVWLSLKSIGP-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.84
Rot. Bonds6

About 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 77009104) has the molecular formula C11H18BrN5O and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID77009104
Molecular FormulaC11H18BrN5O
Molecular Weight316.20 g/mol
Exact Mass315.07
IUPAC Name3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1ncc(Br)cn1
InChIInChI=1S/C11H18BrN5O/c1-8(2)7-17(4-3-10(13)16-18)11-14-5-9(12)6-15-11/h5-6,8,18H,3-4,7H2,1-2H3,(H2,13,16)
InChIKeyKUJKVWLSLKSIGP-UHFFFAOYSA-N
XLogP1.84
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.84
H-Bond Donors ≤ 52
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-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 77009104) is 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CC(C)CN(CCC(N)=NO)c1ncc(Br)cn1.
What is the InChIKey of 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is KUJKVWLSLKSIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O/c1-8(2)7-17(4-3-10(13)16-18)11-14-5-9(12)6-15-11/h5-6,8,18H,3-4,7H2,1-2H3,(H2,13,16).
What are the key properties of 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 316.20 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77009104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).