1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine

C20H17BrN4OS — CID 133279161

IUPAC1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc(Oc2cccnc2Br)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H17BrN4OS/c1-25(2)11-16-23-19(26-15-9-6-10-22-18(15)21)17-14(12-27-20(17)24-16)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
InChIKeyPMYAZUHFLRMINM-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.37
Rot. Bonds5

About 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine

1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 133279161) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine
PubChem CID133279161
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC Name1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc(Oc2cccnc2Br)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C20H17BrN4OS/c1-25(2)11-16-23-19(26-15-9-6-10-22-18(15)21)17-14(12-27-20(17)24-16)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3
InChIKeyPMYAZUHFLRMINM-UHFFFAOYSA-N
XLogP5.37
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.37
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 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine (CID 133279161) is 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1nc(Oc2cccnc2Br)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is PMYAZUHFLRMINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c1-25(2)11-16-23-19(26-15-9-6-10-22-18(15)21)17-14(12-27-20(17)24-16)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine?
1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 441.35 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromo-3-pyridinyl)oxy]-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 133279161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).