2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C15H15IN2O2S — CID 135949746

IUPAC2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C15H15IN2O2S/c1-2-3-12-8-14(20)18-15(17-12)21-9-13(19)10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H,17,18,20)
InChIKeyUZZYLAWWJYMOTB-UHFFFAOYSA-N
MW414.27 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135949746) has the molecular formula C15H15IN2O2S and a molecular weight of 414.27 g/mol. Its IUPAC name is 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135949746
Molecular FormulaC15H15IN2O2S
Molecular Weight414.27 g/mol
Exact Mass413.99
IUPAC Name2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C15H15IN2O2S/c1-2-3-12-8-14(20)18-15(17-12)21-9-13(19)10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H,17,18,20)
InChIKeyUZZYLAWWJYMOTB-UHFFFAOYSA-N
XLogP3.30
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 135824704
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
N-[3-[4-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]propyl]acetamide
CID 135690918
2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135794448
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 135413606
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 135445460

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135949746) is 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(I)cc2)n1.
What is the InChIKey of 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is UZZYLAWWJYMOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2S/c1-2-3-12-8-14(20)18-15(17-12)21-9-13(19)10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H,17,18,20).
What are the key properties of 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 414.27 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).