5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine

C12H14BrClN4 — CID 79584092

IUPAC5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine
SMILESCc1c(-c2nc(Cl)c(Br)c(C(C)C)n2)cnn1C
InChIInChI=1S/C12H14BrClN4/c1-6(2)10-9(13)11(14)17-12(16-10)8-5-15-18(4)7(8)3/h5-6H,1-4H3
InChIKeyJQKRUNOVHBHDQN-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.72
Rot. Bonds2

About 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine

5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine (PubChem CID 79584092) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine
PubChem CID79584092
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine
SMILESCc1c(-c2nc(Cl)c(Br)c(C(C)C)n2)cnn1C
InChIInChI=1S/C12H14BrClN4/c1-6(2)10-9(13)11(14)17-12(16-10)8-5-15-18(4)7(8)3/h5-6H,1-4H3
InChIKeyJQKRUNOVHBHDQN-UHFFFAOYSA-N
XLogP3.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine (CID 79584092) is 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine is Cc1c(-c2nc(Cl)c(Br)c(C(C)C)n2)cnn1C.
What is the InChIKey of 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine?
The InChIKey is JQKRUNOVHBHDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-6(2)10-9(13)11(14)17-12(16-10)8-5-15-18(4)7(8)3/h5-6H,1-4H3.
What are the key properties of 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine?
5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine has a molecular weight of 329.63 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(1,5-dimethylpyrazol-4-yl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 79584092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).