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

C13H13N3O2S — CID 135417058

IUPAC4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H13N3O2S/c1-8-2-4-9(5-3-8)10(17)7-19-13-15-11(14)6-12(18)16-13/h2-6H,7H2,1H3,(H3,14,15,16,18)
InChIKeyQCXIJKXKZCYUEP-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.64
Rot. Bonds4

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

4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135417058) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135417058
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H13N3O2S/c1-8-2-4-9(5-3-8)10(17)7-19-13-15-11(14)6-12(18)16-13/h2-6H,7H2,1H3,(H3,14,15,16,18)
InChIKeyQCXIJKXKZCYUEP-UHFFFAOYSA-N
XLogP1.64
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.64
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-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135417058) is 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QCXIJKXKZCYUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-2-4-9(5-3-8)10(17)7-19-13-15-11(14)6-12(18)16-13/h2-6H,7H2,1H3,(H3,14,15,16,18).
What are the key properties of 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 275.33 g/mol, XLogP of 1.64, 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-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135417058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).