4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H15N3O2S — CID 135464597

IUPAC4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c1
InChIInChI=1S/C14H15N3O2S/c1-8-3-4-9(2)10(5-8)11(18)7-20-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19)
InChIKeyVVIVDCSNTNEINA-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.94
Rot. Bonds4

About 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135464597) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135464597
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c1
InChIInChI=1S/C14H15N3O2S/c1-8-3-4-9(2)10(5-8)11(18)7-20-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19)
InChIKeyVVIVDCSNTNEINA-UHFFFAOYSA-N
XLogP1.94
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.94
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-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135464597) is 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(C)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c1.
What is the InChIKey of 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VVIVDCSNTNEINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8-3-4-9(2)10(5-8)11(18)7-20-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19).
What are the key properties of 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 289.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).