2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H13BrN2O2S — CID 43235249

IUPAC2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(COc3ccccc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13BrN2O2S/c1-8-9(2)21-15-13(8)14(19)17-12(18-15)7-20-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyWDDXSGTYQBECCE-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.94
Rot. Bonds3

About 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43235249) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43235249
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(COc3ccccc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13BrN2O2S/c1-8-9(2)21-15-13(8)14(19)17-12(18-15)7-20-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyWDDXSGTYQBECCE-UHFFFAOYSA-N
XLogP3.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-fluoro-3-pyridinyl)oxymethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 115371692
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381019
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16571339
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate
CID 71305169

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 43235249) is 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(COc3ccccc3Br)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WDDXSGTYQBECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-8-9(2)21-15-13(8)14(19)17-12(18-15)7-20-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 365.25 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43235249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).