4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine

C13H19BrN2O2 — CID 113397612

IUPAC4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Br)CCC2CCCO2)ncn1
InChIInChI=1S/C13H19BrN2O2/c1-17-13-8-11(15-9-16-13)7-10(14)4-5-12-3-2-6-18-12/h8-10,12H,2-7H2,1H3
InChIKeyKHLYEWFRWKYBIZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.75
Rot. Bonds6

About 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine

4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine (PubChem CID 113397612) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine
PubChem CID113397612
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Br)CCC2CCCO2)ncn1
InChIInChI=1S/C13H19BrN2O2/c1-17-13-8-11(15-9-16-13)7-10(14)4-5-12-3-2-6-18-12/h8-10,12H,2-7H2,1H3
InChIKeyKHLYEWFRWKYBIZ-UHFFFAOYSA-N
XLogP2.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxypyrimidin-4-yl)-3-(oxolan-2-yl)propan-2-ol
CID 113397528
2-[2-bromo-4-(oxolan-2-yl)butyl]-5-methylpyridine
CID 66454874
[1-(6-methoxypyrimidin-4-yl)-3-(oxolan-2-yl)propyl]hydrazine
CID 102953184
4-[2-bromo-2-(4-methylcyclohexyl)ethyl]-6-methoxypyrimidine
CID 113397617
6-methoxy-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]pyrimidin-4-amine
CID 95147920
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
1-cyclopropyl-2-(6-methoxypyrimidin-4-yl)-N-methylethanamine
CID 66320832
4-methoxy-6-(2-methylpropyl)pyrimidine
CID 146431371
2-(6-methoxypyrimidin-4-yl)-1-(4-methylcyclohexyl)ethanol
CID 113397506
4-(2-chloro-3-methylbutyl)-6-methoxypyrimidine
CID 66320386
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
1-(5-methyl-2-pyridinyl)-4-(oxolan-2-yl)butan-2-ol
CID 66461132

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine (CID 113397612) is 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine is COc1cc(CC(Br)CCC2CCCO2)ncn1.
What is the InChIKey of 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine?
The InChIKey is KHLYEWFRWKYBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-17-13-8-11(15-9-16-13)7-10(14)4-5-12-3-2-6-18-12/h8-10,12H,2-7H2,1H3.
What are the key properties of 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine?
4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine has a molecular weight of 315.21 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(oxolan-2-yl)butyl]-6-methoxypyrimidine is sourced from PubChem (CID 113397612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).