2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H12BrN3OS — CID 136692928

IUPAC2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(NCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C14H12BrN3OS/c1-8-4-9(15)6-10(5-8)16-7-12-17-11-2-3-20-13(11)14(19)18-12/h2-6,16H,7H2,1H3,(H,17,18,19)
InChIKeySWBCTOYSYAKWPL-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.67
Rot. Bonds3

About 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136692928) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136692928
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(NCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C14H12BrN3OS/c1-8-4-9(15)6-10(5-8)16-7-12-17-11-2-3-20-13(11)14(19)18-12/h2-6,16H,7H2,1H3,(H,17,18,19)
InChIKeySWBCTOYSYAKWPL-UHFFFAOYSA-N
XLogP3.67
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136734144
2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135802912
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135799401
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136836633
2-[(2-cyclopropylpropan-2-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870749
2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136697023
2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977190
2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981614
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 160547415
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136692928) is 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1cc(Br)cc(NCc2nc3ccsc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SWBCTOYSYAKWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-8-4-9(15)6-10(5-8)16-7-12-17-11-2-3-20-13(11)14(19)18-12/h2-6,16H,7H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 350.24 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136692928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).