4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C16H21N3O2S — CID 135406760

IUPAC4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)11-4-6-12(7-5-11)21-8-9-22-15-18-13(17)10-14(20)19-15/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20)
InChIKeyKPBFZTGDNHCXBW-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.82
Rot. Bonds5

About 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135406760) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135406760
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)11-4-6-12(7-5-11)21-8-9-22-15-18-13(17)10-14(20)19-15/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20)
InChIKeyKPBFZTGDNHCXBW-UHFFFAOYSA-N
XLogP2.82
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135406760) is 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is CC(C)(C)c1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is KPBFZTGDNHCXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)11-4-6-12(7-5-11)21-8-9-22-15-18-13(17)10-14(20)19-15/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20).
What are the key properties of 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 319.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135406760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).