5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine

C16H17BrN10 — CID 158677292

IUPAC5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine
SMILESCc1ccn(-c2nc(N)c(Br)c(-n3ccc(C)n3)n2)n1.Nc1ccncn1
InChIInChI=1S/C12H12BrN7.C4H5N3/c1-7-3-5-19(17-7)11-9(13)10(14)15-12(16-11)20-6-4-8(2)18-20;5-4-1-2-6-3-7-4/h3-6H,1-2H3,(H2,14,15,16);1-3H,(H2,5,6,7)
InChIKeyIERIXYKNZHMQMF-UHFFFAOYSA-N
MW429.29 g/mol
LogP1.87
Rot. Bonds2

About 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine

5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine (PubChem CID 158677292) has the molecular formula C16H17BrN10 and a molecular weight of 429.29 g/mol. Its IUPAC name is 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine
PubChem CID158677292
Molecular FormulaC16H17BrN10
Molecular Weight429.29 g/mol
Exact Mass428.08
IUPAC Name5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine
SMILESCc1ccn(-c2nc(N)c(Br)c(-n3ccc(C)n3)n2)n1.Nc1ccncn1
InChIInChI=1S/C12H12BrN7.C4H5N3/c1-7-3-5-19(17-7)11-9(13)10(14)15-12(16-11)20-6-4-8(2)18-20;5-4-1-2-6-3-7-4/h3-6H,1-2H3,(H2,14,15,16);1-3H,(H2,5,6,7)
InChIKeyIERIXYKNZHMQMF-UHFFFAOYSA-N
XLogP1.87
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine?
The IUPAC name of 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine (CID 158677292) is 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine is Cc1ccn(-c2nc(N)c(Br)c(-n3ccc(C)n3)n2)n1.Nc1ccncn1.
What is the InChIKey of 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine?
The InChIKey is IERIXYKNZHMQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN7.C4H5N3/c1-7-3-5-19(17-7)11-9(13)10(14)15-12(16-11)20-6-4-8(2)18-20;5-4-1-2-6-3-7-4/h3-6H,1-2H3,(H2,14,15,16);1-3H,(H2,5,6,7).
What are the key properties of 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine?
5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine has a molecular weight of 429.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,6-bis(3-methylpyrazol-1-yl)pyrimidin-4-amine;pyrimidin-4-amine is sourced from PubChem (CID 158677292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).