6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine

C16H12Br2N8 — CID 166568069

IUPAC6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2c(Br)cc(Br)cc12)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H12Br2N8/c1-9(15-23-8-24-26(15)16-19-3-2-4-20-16)25-14-11-5-10(17)6-12(18)13(11)21-7-22-14/h2-9H,1H3,(H,21,22,25)
InChIKeyTUAMYZNNLKFWPJ-UHFFFAOYSA-N
MW476.14 g/mol
LogP3.70
Rot. Bonds4

About 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine

6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine (PubChem CID 166568069) has the molecular formula C16H12Br2N8 and a molecular weight of 476.14 g/mol. Its IUPAC name is 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine
PubChem CID166568069
Molecular FormulaC16H12Br2N8
Molecular Weight476.14 g/mol
Exact Mass473.96
IUPAC Name6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2c(Br)cc(Br)cc12)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H12Br2N8/c1-9(15-23-8-24-26(15)16-19-3-2-4-20-16)25-14-11-5-10(17)6-12(18)13(11)21-7-22-14/h2-9H,1H3,(H,21,22,25)
InChIKeyTUAMYZNNLKFWPJ-UHFFFAOYSA-N
XLogP3.70
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.14
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine?
The IUPAC name of 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine (CID 166568069) is 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine is CC(Nc1ncnc2c(Br)cc(Br)cc12)c1ncnn1-c1ncccn1.
What is the InChIKey of 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine?
The InChIKey is TUAMYZNNLKFWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N8/c1-9(15-23-8-24-26(15)16-19-3-2-4-20-16)25-14-11-5-10(17)6-12(18)13(11)21-7-22-14/h2-9H,1H3,(H,21,22,25).
What are the key properties of 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine?
6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine has a molecular weight of 476.14 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 166568069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).