2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine

C13H16BrN3OS — CID 81210775

IUPAC2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine
SMILESCc1sc2ncnc(N3CCOC(CBr)C3)c2c1C
InChIInChI=1S/C13H16BrN3OS/c1-8-9(2)19-13-11(8)12(15-7-16-13)17-3-4-18-10(5-14)6-17/h7,10H,3-6H2,1-2H3
InChIKeyUBZJXMRYDQKBEL-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.91
Rot. Bonds2

About 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine

2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine (PubChem CID 81210775) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine
PubChem CID81210775
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine
SMILESCc1sc2ncnc(N3CCOC(CBr)C3)c2c1C
InChIInChI=1S/C13H16BrN3OS/c1-8-9(2)19-13-11(8)12(15-7-16-13)17-3-4-18-10(5-14)6-17/h7,10H,3-6H2,1-2H3
InChIKeyUBZJXMRYDQKBEL-UHFFFAOYSA-N
XLogP2.91
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine?
The IUPAC name of 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine (CID 81210775) is 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine?
The canonical SMILES for 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine is Cc1sc2ncnc(N3CCOC(CBr)C3)c2c1C.
What is the InChIKey of 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine?
The InChIKey is UBZJXMRYDQKBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8-9(2)19-13-11(8)12(15-7-16-13)17-3-4-18-10(5-14)6-17/h7,10H,3-6H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine?
2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine has a molecular weight of 342.26 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)morpholine is sourced from PubChem (CID 81210775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).