4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one

C15H19N3OS — CID 135511181

IUPAC4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccc(N)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H19N3OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8,16H2,1-2H3,(H,17,18,19)
InChIKeyCKYAOYJYILNZDA-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.83
Rot. Bonds5

About 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one

4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135511181) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135511181
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccc(N)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H19N3OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8,16H2,1-2H3,(H,17,18,19)
InChIKeyCKYAOYJYILNZDA-UHFFFAOYSA-N
XLogP2.83
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135511181) is 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccc(N)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is CKYAOYJYILNZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8,16H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 289.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).