5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine

C9H10BrN3 — CID 103578187

IUPAC5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine
SMILESC#CC(CC)Nc1ncc(Br)cn1
InChIInChI=1S/C9H10BrN3/c1-3-8(4-2)13-9-11-5-7(10)6-12-9/h1,5-6,8H,4H2,2H3,(H,11,12,13)
InChIKeyWGNPECOBGTWAET-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.06
Rot. Bonds3

About 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine

5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine (PubChem CID 103578187) 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-2-amine.

Molecular Properties

Compound Name5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine
PubChem CID103578187
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine
SMILESC#CC(CC)Nc1ncc(Br)cn1
InChIInChI=1S/C9H10BrN3/c1-3-8(4-2)13-9-11-5-7(10)6-12-9/h1,5-6,8H,4H2,2H3,(H,11,12,13)
InChIKeyWGNPECOBGTWAET-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

5-bromo-N-pent-1-yn-3-ylpyrimidin-4-amine
CID 103578161
7-bromo-N-pent-1-yn-3-yl-1,5-naphthyridin-4-amine
CID 106231224
6-bromo-2-N-pent-1-yn-3-ylpyrimidine-2,4-diamine
CID 106233091
5-bromo-N-pent-1-yn-3-ylpyridine-2-carboxamide
CID 103579168
3,5-dibromo-N-hex-1-yn-3-ylpyridin-2-amine
CID 106231623
4-ethoxy-6-methyl-N-pent-1-yn-3-ylpyrimidin-2-amine
CID 106231121
5-bromo-2-N-hex-1-yn-3-ylpyridine-2,3-diamine
CID 106233126
2-N-pent-1-yn-3-ylpyridine-2,4-diamine
CID 106233105
5-bromo-6-methyl-N-pent-1-yn-3-ylpyridin-2-amine
CID 106231323
3,5-difluoro-N-pent-1-yn-3-ylpyridin-2-amine
CID 106231403
5-bromo-2-chloro-N-pent-1-yn-3-ylpyridine-3-sulfonamide
CID 106898775
N-pent-1-yn-3-ylaniline
CID 91154243

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine (CID 103578187) is 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine is C#CC(CC)Nc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine?
The InChIKey is WGNPECOBGTWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-3-8(4-2)13-9-11-5-7(10)6-12-9/h1,5-6,8H,4H2,2H3,(H,11,12,13).
What are the key properties of 5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine?
5-bromo-N-pent-1-yn-3-ylpyrimidin-2-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-2-amine is sourced from PubChem (CID 103578187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).