2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C14H13BrN4OS — CID 135430130

IUPAC2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1SCc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN4OS/c1-7-11(21-6-8-2-4-9(15)5-3-8)10-12(17-7)18-14(16)19-13(10)20/h2-5H,6H2,1H3,(H4,16,17,18,19,20)
InChIKeyPZIKQJWULFJAQE-UHFFFAOYSA-N
MW365.26 g/mol
LogP3.20
Rot. Bonds3

About 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135430130) has the molecular formula C14H13BrN4OS and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135430130
Molecular FormulaC14H13BrN4OS
Molecular Weight365.26 g/mol
Exact Mass364.00
IUPAC Name2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1SCc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN4OS/c1-7-11(21-6-8-2-4-9(15)5-3-8)10-12(17-7)18-14(16)19-13(10)20/h2-5H,6H2,1H3,(H4,16,17,18,19,20)
InChIKeyPZIKQJWULFJAQE-UHFFFAOYSA-N
XLogP3.20
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135430130) is 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2nc(N)[nH]c(=O)c2c1SCc1ccc(Br)cc1.
What is the InChIKey of 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is PZIKQJWULFJAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS/c1-7-11(21-6-8-2-4-9(15)5-3-8)10-12(17-7)18-14(16)19-13(10)20/h2-5H,6H2,1H3,(H4,16,17,18,19,20).
What are the key properties of 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 365.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-bromophenyl)methylsulfanyl]-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135430130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).