2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C12H13N3O2S — CID 81150072

IUPAC2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cc(N)cc(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H13N3O2S/c1-17-10-5-8(4-9(13)6-10)7-18-12-14-3-2-11(16)15-12/h2-6H,7,13H2,1H3,(H,14,15,16)
InChIKeyHESQBTHDFAKYLC-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.65
Rot. Bonds4

About 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 81150072) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID81150072
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cc(N)cc(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H13N3O2S/c1-17-10-5-8(4-9(13)6-10)7-18-12-14-3-2-11(16)15-12/h2-6H,7,13H2,1H3,(H,14,15,16)
InChIKeyHESQBTHDFAKYLC-UHFFFAOYSA-N
XLogP1.65
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 81150072) is 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is COc1cc(N)cc(CSc2nccc(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is HESQBTHDFAKYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-10-5-8(4-9(13)6-10)7-18-12-14-3-2-11(16)15-12/h2-6H,7,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 263.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 81150072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).