3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one

C14H12BrN3OS — CID 102685256

IUPAC3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(Cc3c(N)cccc3Br)cnc12
InChIInChI=1S/C14H12BrN3OS/c1-8-6-20-13-12(8)17-7-18(14(13)19)5-9-10(15)3-2-4-11(9)16/h2-4,6-7H,5,16H2,1H3
InChIKeyAYILQGVBNYENIE-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.16
Rot. Bonds2

About 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one

3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685256) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685256
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(Cc3c(N)cccc3Br)cnc12
InChIInChI=1S/C14H12BrN3OS/c1-8-6-20-13-12(8)17-7-18(14(13)19)5-9-10(15)3-2-4-11(9)16/h2-4,6-7H,5,16H2,1H3
InChIKeyAYILQGVBNYENIE-UHFFFAOYSA-N
XLogP3.16
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685639
3-[(3-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685652
3-[(3,5-dimethylphenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685812
3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39804649
7-methyl-3-[(4-methylpyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 146130098
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39834339
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 102685782
3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685418
3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pyridine-2-carbonitrile
CID 102685743
3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685349

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685256) is 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(Cc3c(N)cccc3Br)cnc12.
What is the InChIKey of 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is AYILQGVBNYENIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-8-6-20-13-12(8)17-7-18(14(13)19)5-9-10(15)3-2-4-11(9)16/h2-4,6-7H,5,16H2,1H3.
What are the key properties of 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 350.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).