pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate

C14H22N2O3S — CID 136684934

IUPACpentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H22N2O3S/c1-4-5-6-7-19-13(18)9-20-14-15-11(10(2)3)8-12(17)16-14/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyDPKFPJJIQHUOPQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.72
Rot. Bonds8

About pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate

pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 136684934) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID136684934
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namepentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H22N2O3S/c1-4-5-6-7-19-13(18)9-20-14-15-11(10(2)3)8-12(17)16-14/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyDPKFPJJIQHUOPQ-UHFFFAOYSA-N
XLogP2.72
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684668
propyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684492
butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136684737
2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
CID 135571614
butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 2311538
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684850
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
N-(2,4-dichlorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684701
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 136684677
ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
CID 135450758
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 135561603
2-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
CID 169040529

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 136684934) is pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nc(C(C)C)cc(=O)[nH]1.
What is the InChIKey of pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is DPKFPJJIQHUOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-5-6-7-19-13(18)9-20-14-15-11(10(2)3)8-12(17)16-14/h8,10H,4-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 298.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 136684934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).