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'}

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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).