5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

C18H19N3O2S — CID 97128953

IUPAC5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC[C@H]1C=CCN1C(=O)c1cnc(CSc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H19N3O2S/c1-2-13-7-6-10-21(13)18(23)15-11-19-16(20-17(15)22)12-24-14-8-4-3-5-9-14/h3-9,11,13H,2,10,12H2,1H3,(H,19,20,22)/t13-/m0/s1
InChIKeyQHDKXDAHGTXRPM-ZDUSSCGKSA-N
MW341.44 g/mol
LogP2.85
Rot. Bonds5

About 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 97128953) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID97128953
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC[C@H]1C=CCN1C(=O)c1cnc(CSc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H19N3O2S/c1-2-13-7-6-10-21(13)18(23)15-11-19-16(20-17(15)22)12-24-14-8-4-3-5-9-14/h3-9,11,13H,2,10,12H2,1H3,(H,19,20,22)/t13-/m0/s1
InChIKeyQHDKXDAHGTXRPM-ZDUSSCGKSA-N
XLogP2.85
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 97128953) is 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is CC[C@H]1C=CCN1C(=O)c1cnc(CSc2ccccc2)[nH]c1=O.
What is the InChIKey of 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is QHDKXDAHGTXRPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-2-13-7-6-10-21(13)18(23)15-11-19-16(20-17(15)22)12-24-14-8-4-3-5-9-14/h3-9,11,13H,2,10,12H2,1H3,(H,19,20,22)/t13-/m0/s1.
What are the key properties of 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 341.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 97128953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).