4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C15H19N3OS — CID 135426471

IUPAC4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H19N3OS/c1-15(2,3)11-6-4-10(5-7-11)9-20-14-17-12(16)8-13(19)18-14/h4-8H,9H2,1-3H3,(H3,16,17,18,19)
InChIKeyASEDNWCJVUADNB-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.94
Rot. Bonds3

About 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135426471) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135426471
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H19N3OS/c1-15(2,3)11-6-4-10(5-7-11)9-20-14-17-12(16)8-13(19)18-14/h4-8H,9H2,1-3H3,(H3,16,17,18,19)
InChIKeyASEDNWCJVUADNB-UHFFFAOYSA-N
XLogP2.94
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135426471) is 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is CC(C)(C)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ASEDNWCJVUADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-15(2,3)11-6-4-10(5-7-11)9-20-14-17-12(16)8-13(19)18-14/h4-8H,9H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 289.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135426471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).