2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

C12H17N3O3S — CID 3149860

IUPAC2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C12H17N3O3S/c1-4-5-13-8(16)6-19-12-14-10(17)9(7(2)3)11(18)15-12/h4,7H,1,5-6H2,2-3H3,(H,13,16)(H2,14,15,17,18)
InChIKeyXKSXXSZNALSHEN-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.99
Rot. Bonds6

About 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 3149860) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID3149860
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C12H17N3O3S/c1-4-5-13-8(16)6-19-12-14-10(17)9(7(2)3)11(18)15-12/h4,7H,1,5-6H2,2-3H3,(H,13,16)(H2,14,15,17,18)
InChIKeyXKSXXSZNALSHEN-UHFFFAOYSA-N
XLogP0.99
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Dimethylamino-ethylsulfanyl)-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 2879603
6-hydroxy-5-isopropyl-2-[(2-oxo-2-piperidin-1-ylethyl)thio]pyrimidin-4(3H)-one
CID 5058791
Isothiobarbamin
CID 132771
N,N-diethyl-2-[(5-ethyl-4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetamide
CID 796354
2-{[2-(Diethylamino)ethyl]sulfanyl}-5-(propan-2-yl)pyrimidine-4,6-diol
CID 132772
2-(2-Dipropylamino-ethylsulfanyl)-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 2879165
1-Butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
CID 135414712
2-{[2-(Dimethylamino)ethyl]sulfanyl}-5-(propan-2-yl)pyrimidine-4,6-diol
CID 654274
2-((2-(dipropylamino)ethyl)thio)-6-hydroxy-5-isopropylpyrimidin-4(3H)-one
CID 651674
2-[(1-allyl-5-ethyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diethylacetamide
CID 135435295
3-allyl-2-(allylthio)-5-ethyl-6-hydroxy-4(3H)-pyrimidinone
CID 135458808
3-allyl-2-(butylthio)-5-ethyl-6-hydroxy-4(3H)-pyrimidinone
CID 135463070

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (CID 3149860) is 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is XKSXXSZNALSHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-4-5-13-8(16)6-19-12-14-10(17)9(7(2)3)11(18)15-12/h4,7H,1,5-6H2,2-3H3,(H,13,16)(H2,14,15,17,18).
What are the key properties of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 283.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 3149860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).