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

C16H21N3O4S — CID 136602005

IUPAC4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCCS(=O)(=O)c2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)11-4-6-12(7-5-11)23-8-9-24(21,22)15-18-13(17)10-14(20)19-15/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20)
InChIKeyQKUYQUHQTBOSAM-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.50
Rot. Bonds5

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

4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one (PubChem CID 136602005) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one
PubChem CID136602005
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCCS(=O)(=O)c2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)11-4-6-12(7-5-11)23-8-9-24(21,22)15-18-13(17)10-14(20)19-15/h4-7,10H,8-9H2,1-3H3,(H3,17,18,19,20)
InChIKeyQKUYQUHQTBOSAM-UHFFFAOYSA-N
XLogP1.50
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one (CID 136602005) is 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one is CC(C)(C)c1ccc(OCCS(=O)(=O)c2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one?
The InChIKey is QKUYQUHQTBOSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-16(2,3)11-4-6-12(7-5-11)23-8-9-24(21,22)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)ethylsulfonyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one has a molecular weight of 351.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-tert-butylphenoxy)ethylsulfonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136602005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).