4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine

C15H18BrN3O2 — CID 133404874

IUPAC4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(Oc2cccnc2Br)nc(C(C)(C)C)n1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)14-18-10(9-20-4)8-12(19-14)21-11-6-5-7-17-13(11)16/h5-8H,9H2,1-4H3
InChIKeySYGNDXZRONFXSI-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.87
Rot. Bonds4

About 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine

4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine (PubChem CID 133404874) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine
PubChem CID133404874
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(Oc2cccnc2Br)nc(C(C)(C)C)n1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)14-18-10(9-20-4)8-12(19-14)21-11-6-5-7-17-13(11)16/h5-8H,9H2,1-4H3
InChIKeySYGNDXZRONFXSI-UHFFFAOYSA-N
XLogP3.87
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine (CID 133404874) is 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine is COCc1cc(Oc2cccnc2Br)nc(C(C)(C)C)n1.
What is the InChIKey of 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine?
The InChIKey is SYGNDXZRONFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-15(2,3)14-18-10(9-20-4)8-12(19-14)21-11-6-5-7-17-13(11)16/h5-8H,9H2,1-4H3.
What are the key properties of 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine?
4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine has a molecular weight of 352.23 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 133404874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).