[3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate

C16H24N2O3S — CID 170142696

IUPAC[3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)(C)Sc1nc(CCC)cc(=O)[nH]1
InChIInChI=1S/C16H24N2O3S/c1-7-8-12-9-13(19)18-15(17-12)22-16(5,6)11(4)21-14(20)10(2)3/h9,11H,2,7-8H2,1,3-6H3,(H,17,18,19)
InChIKeyCNDSHMVVYRUVJC-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.10
Rot. Bonds7

About [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate

[3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate (PubChem CID 170142696) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate
PubChem CID170142696
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)(C)Sc1nc(CCC)cc(=O)[nH]1
InChIInChI=1S/C16H24N2O3S/c1-7-8-12-9-13(19)18-15(17-12)22-16(5,6)11(4)21-14(20)10(2)3/h9,11H,2,7-8H2,1,3-6H3,(H,17,18,19)
InChIKeyCNDSHMVVYRUVJC-UHFFFAOYSA-N
XLogP3.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136967848
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
2-[(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135763484
2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135855748
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
(2S)-N-cyclopropyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720241
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
N-(4-butan-2-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464918
2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135882385
2-[3-(cyclopropylamino)-2-hydroxypropyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135906782

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate (CID 170142696) is [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(C)(C)Sc1nc(CCC)cc(=O)[nH]1.
What is the InChIKey of [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is CNDSHMVVYRUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-7-8-12-9-13(19)18-15(17-12)22-16(5,6)11(4)21-14(20)10(2)3/h9,11H,2,7-8H2,1,3-6H3,(H,17,18,19).
What are the key properties of [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate?
[3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 324.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170142696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).