2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine

C16H21BrN4O — CID 167132021

IUPAC2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine
SMILESCc1nc(-c2cnn(C)c2CBr)ncc1OC1CCCCC1
InChIInChI=1S/C16H21BrN4O/c1-11-15(22-12-6-4-3-5-7-12)10-18-16(20-11)13-9-19-21(2)14(13)8-17/h9-10,12H,3-8H2,1-2H3
InChIKeyBKTXHHSGGIKYRC-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.79
Rot. Bonds4

About 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine

2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine (PubChem CID 167132021) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine.

Molecular Properties

Compound Name2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine
PubChem CID167132021
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine
SMILESCc1nc(-c2cnn(C)c2CBr)ncc1OC1CCCCC1
InChIInChI=1S/C16H21BrN4O/c1-11-15(22-12-6-4-3-5-7-12)10-18-16(20-11)13-9-19-21(2)14(13)8-17/h9-10,12H,3-8H2,1-2H3
InChIKeyBKTXHHSGGIKYRC-UHFFFAOYSA-N
XLogP3.79
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine?
The IUPAC name of 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine (CID 167132021) is 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine.
What is the SMILES notation for 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine?
The canonical SMILES for 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine is Cc1nc(-c2cnn(C)c2CBr)ncc1OC1CCCCC1.
What is the InChIKey of 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine?
The InChIKey is BKTXHHSGGIKYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-11-15(22-12-6-4-3-5-7-12)10-18-16(20-11)13-9-19-21(2)14(13)8-17/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine?
2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine has a molecular weight of 365.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-1-methylpyrazol-4-yl]-5-cyclohexyloxy-4-methylpyrimidine is sourced from PubChem (CID 167132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).