4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine

C19H14BrN3O2S — CID 133279160

IUPAC4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOCc1nc(Oc2cccnc2Br)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C19H14BrN3O2S/c1-24-10-15-22-18(25-14-8-5-9-21-17(14)20)16-13(11-26-19(16)23-15)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyAWTOVVFIEMDORG-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.45
Rot. Bonds5

About 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine

4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 133279160) has the molecular formula C19H14BrN3O2S and a molecular weight of 428.31 g/mol. Its IUPAC name is 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID133279160
Molecular FormulaC19H14BrN3O2S
Molecular Weight428.31 g/mol
Exact Mass427.00
IUPAC Name4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOCc1nc(Oc2cccnc2Br)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C19H14BrN3O2S/c1-24-10-15-22-18(25-14-8-5-9-21-17(14)20)16-13(11-26-19(16)23-15)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyAWTOVVFIEMDORG-UHFFFAOYSA-N
XLogP5.45
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine (CID 133279160) is 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine is COCc1nc(Oc2cccnc2Br)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is AWTOVVFIEMDORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S/c1-24-10-15-22-18(25-14-8-5-9-21-17(14)20)16-13(11-26-19(16)23-15)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3.
What are the key properties of 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 428.31 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-pyridinyl)oxy]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 133279160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).