2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C14H16BrN3OS — CID 136729336

IUPAC2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccc(N)c2Br)n1
InChIInChI=1S/C14H16BrN3OS/c1-2-4-10-7-12(19)18-14(17-10)20-8-9-5-3-6-11(16)13(9)15/h3,5-7H,2,4,8,16H2,1H3,(H,17,18,19)
InChIKeyHVAJTOQPSNLRIU-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.36
Rot. Bonds5

About 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136729336) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136729336
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccc(N)c2Br)n1
InChIInChI=1S/C14H16BrN3OS/c1-2-4-10-7-12(19)18-14(17-10)20-8-9-5-3-6-11(16)13(9)15/h3,5-7H,2,4,8,16H2,1H3,(H,17,18,19)
InChIKeyHVAJTOQPSNLRIU-UHFFFAOYSA-N
XLogP3.36
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 114048821
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
3-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 136985211
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135435235
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135447079
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135767562

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 136729336) is 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cccc(N)c2Br)n1.
What is the InChIKey of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is HVAJTOQPSNLRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-2-4-10-7-12(19)18-14(17-10)20-8-9-5-3-6-11(16)13(9)15/h3,5-7H,2,4,8,16H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 354.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136729336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).