6-bromo-N-but-2-ynylpyrimidin-4-amine

C8H8BrN3 — CID 106195780

IUPAC6-bromo-N-but-2-ynylpyrimidin-4-amine
SMILESCC#CCNc1cc(Br)ncn1
InChIInChI=1S/C8H8BrN3/c1-2-3-4-10-8-5-7(9)11-6-12-8/h5-6H,4H2,1H3,(H,10,11,12)
InChIKeyDLLHGIYZEVVIDP-UHFFFAOYSA-N
MW226.08 g/mol
LogP1.67
Rot. Bonds2

About 6-bromo-N-but-2-ynylpyrimidin-4-amine

6-bromo-N-but-2-ynylpyrimidin-4-amine (PubChem CID 106195780) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is 6-bromo-N-but-2-ynylpyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-but-2-ynylpyrimidin-4-amine
PubChem CID106195780
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name6-bromo-N-but-2-ynylpyrimidin-4-amine
SMILESCC#CCNc1cc(Br)ncn1
InChIInChI=1S/C8H8BrN3/c1-2-3-4-10-8-5-7(9)11-6-12-8/h5-6H,4H2,1H3,(H,10,11,12)
InChIKeyDLLHGIYZEVVIDP-UHFFFAOYSA-N
XLogP1.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.67
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

6-bromo-N-(2-methylidenebutyl)pyrimidin-4-amine
CID 131054209
6-bromo-N-but-3-enylpyrimidin-4-amine
CID 106196154
6-methoxy-N-pent-3-ynylpyrimidin-4-amine
CID 116644427
6-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]pyrimidin-4-amine
CID 107164897
4-[[(6-bromopyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106137378
6-bromo-N-(1H-imidazol-5-ylmethyl)pyrimidin-4-amine
CID 106195358
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-amine
CID 106038164
6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine
CID 116797359
6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
CID 106431829
3-[(6-bromopyrimidin-4-yl)amino]-3-methylpentan-1-ol
CID 106178733
6-bromo-N-(pyridazin-3-ylmethyl)pyrimidin-4-amine
CID 106897335
6-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195023

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-but-2-ynylpyrimidin-4-amine?
The IUPAC name of 6-bromo-N-but-2-ynylpyrimidin-4-amine (CID 106195780) is 6-bromo-N-but-2-ynylpyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-but-2-ynylpyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-but-2-ynylpyrimidin-4-amine is CC#CCNc1cc(Br)ncn1.
What is the InChIKey of 6-bromo-N-but-2-ynylpyrimidin-4-amine?
The InChIKey is DLLHGIYZEVVIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3/c1-2-3-4-10-8-5-7(9)11-6-12-8/h5-6H,4H2,1H3,(H,10,11,12).
What are the key properties of 6-bromo-N-but-2-ynylpyrimidin-4-amine?
6-bromo-N-but-2-ynylpyrimidin-4-amine has a molecular weight of 226.08 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-but-2-ynylpyrimidin-4-amine is sourced from PubChem (CID 106195780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).