2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H10ClN3OS — CID 43350238

IUPAC2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccc(Cl)c(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C11H10ClN3OS/c12-9-2-1-8(13)5-7(9)6-17-11-14-4-3-10(16)15-11/h1-5H,6,13H2,(H,14,15,16)
InChIKeyIWYDSJTYYMHNSN-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.30
Rot. Bonds3

About 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 43350238) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID43350238
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccc(Cl)c(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C11H10ClN3OS/c12-9-2-1-8(13)5-7(9)6-17-11-14-4-3-10(16)15-11/h1-5H,6,13H2,(H,14,15,16)
InChIKeyIWYDSJTYYMHNSN-UHFFFAOYSA-N
XLogP2.30
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.30
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-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 43350238) is 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1ccc(Cl)c(CSc2nccc(=O)[nH]2)c1.
What is the InChIKey of 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is IWYDSJTYYMHNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-9-2-1-8(13)5-7(9)6-17-11-14-4-3-10(16)15-11/h1-5H,6,13H2,(H,14,15,16).
What are the key properties of 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 267.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 43350238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).