2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate

C16H18N2O3S — CID 135494071

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
SMILESCCCc1cc(=O)[nH]c(SCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-2-6-13-11-14(19)18-16(17-13)22-10-9-21-15(20)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,18,19)
InChIKeyXIDSTGJNGSXUGN-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.67
Rot. Bonds7

About 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate (PubChem CID 135494071) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
PubChem CID135494071
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
SMILESCCCc1cc(=O)[nH]c(SCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-2-6-13-11-14(19)18-16(17-13)22-10-9-21-15(20)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,18,19)
InChIKeyXIDSTGJNGSXUGN-UHFFFAOYSA-N
XLogP2.67
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135449278
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-methylbenzoate
CID 7718007
ethyl 4-methyl-2-(methylamino)-6-phenyl-6H-1,3-thiazine-5-carboxylate
CID 135455119
methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
5-[2-(benzyloxy)ethyl]-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135492798
Ethyl 3-({[5-cyano-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}methyl)benzoate
CID 135552477
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-methylbenzoate
CID 2659529
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 7478323
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-methylbenzenecarboxylate
CID 135501748
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
Methyl 3-(((5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135816285

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate (CID 135494071) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate is CCCc1cc(=O)[nH]c(SCCOC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate?
The InChIKey is XIDSTGJNGSXUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-6-13-11-14(19)18-16(17-13)22-10-9-21-15(20)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,18,19).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate is sourced from PubChem (CID 135494071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).