5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine

C16H21BrN4O2 — CID 169096053

IUPAC5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine
SMILESCCc1nc(-c2cnn(C)c2COC2CCCCO2)ncc1Br
InChIInChI=1S/C16H21BrN4O2/c1-3-13-12(17)9-18-16(20-13)11-8-19-21(2)14(11)10-23-15-6-4-5-7-22-15/h8-9,15H,3-7,10H2,1-2H3
InChIKeyBXGCGFIXGRFUOJ-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.25
Rot. Bonds5

About 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine

5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine (PubChem CID 169096053) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine
PubChem CID169096053
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine
SMILESCCc1nc(-c2cnn(C)c2COC2CCCCO2)ncc1Br
InChIInChI=1S/C16H21BrN4O2/c1-3-13-12(17)9-18-16(20-13)11-8-19-21(2)14(11)10-23-15-6-4-5-7-22-15/h8-9,15H,3-7,10H2,1-2H3
InChIKeyBXGCGFIXGRFUOJ-UHFFFAOYSA-N
XLogP3.25
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine?
The IUPAC name of 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine (CID 169096053) is 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine?
The canonical SMILES for 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine is CCc1nc(-c2cnn(C)c2COC2CCCCO2)ncc1Br.
What is the InChIKey of 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine?
The InChIKey is BXGCGFIXGRFUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-3-13-12(17)9-18-16(20-13)11-8-19-21(2)14(11)10-23-15-6-4-5-7-22-15/h8-9,15H,3-7,10H2,1-2H3.
What are the key properties of 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine?
5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine has a molecular weight of 381.27 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethyl-2-[1-methyl-5-(oxan-2-yloxymethyl)pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 169096053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).