5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine

C9H10BrN3 — CID 103578161

IUPAC5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine
SMILESC#CC(CC)Nc1ncncc1Br
InChIInChI=1S/C9H10BrN3/c1-3-7(4-2)13-9-8(10)5-11-6-12-9/h1,5-7H,4H2,2H3,(H,11,12,13)
InChIKeyONXSFPKOCWWFJP-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.06
Rot. Bonds3

About 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine

5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine (PubChem CID 103578161) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine
PubChem CID103578161
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine
SMILESC#CC(CC)Nc1ncncc1Br
InChIInChI=1S/C9H10BrN3/c1-3-7(4-2)13-9-8(10)5-11-6-12-9/h1,5-7H,4H2,2H3,(H,11,12,13)
InChIKeyONXSFPKOCWWFJP-UHFFFAOYSA-N
XLogP2.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromopyrimidin-4-yl)amino]butan-1-ol
CID 22024679
5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine
CID 103578187
methyl 2-[(5-bromopyrimidin-4-yl)amino]propanoate
CID 66342541
5-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine
CID 66339912
2-[(5-bromopyrimidin-4-yl)amino]propanoic acid
CID 83843664
2-[(5-bromopyrimidin-4-yl)amino]-N-propylpropanamide
CID 66340999
3,5-dibromo-N-hex-1-yn-3-ylpyridin-2-amine
CID 106231623
3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine
CID 83180764
3-[(5-bromopyrimidin-4-yl)amino]-2-methylbutan-1-ol
CID 115715016
2-[(5-bromopyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 79248958
3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol
CID 80712175
3,5-difluoro-N-pent-1-yn-3-ylpyridin-2-amine
CID 106231403

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine (CID 103578161) is 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine is C#CC(CC)Nc1ncncc1Br.
What is the InChIKey of 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine?
The InChIKey is ONXSFPKOCWWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-3-7(4-2)13-9-8(10)5-11-6-12-9/h1,5-7H,4H2,2H3,(H,11,12,13).
What are the key properties of 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine?
5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine has a molecular weight of 240.10 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine is sourced from PubChem (CID 103578161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).