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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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).