4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H15N3O2S — CID 135464596

IUPAC4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O2S/c1-2-9-3-5-10(6-4-9)11(18)8-20-14-16-12(15)7-13(19)17-14/h3-7H,2,8H2,1H3,(H3,15,16,17,19)
InChIKeyJBNSDLAKSLZTQR-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.89
Rot. Bonds5

About 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135464596) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135464596
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O2S/c1-2-9-3-5-10(6-4-9)11(18)8-20-14-16-12(15)7-13(19)17-14/h3-7H,2,8H2,1H3,(H3,15,16,17,19)
InChIKeyJBNSDLAKSLZTQR-UHFFFAOYSA-N
XLogP1.89
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135464596) is 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JBNSDLAKSLZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-9-3-5-10(6-4-9)11(18)8-20-14-16-12(15)7-13(19)17-14/h3-7H,2,8H2,1H3,(H3,15,16,17,19).
What are the key properties of 4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 289.36 g/mol, XLogP of 1.89, 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-ethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135464596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).