2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C16H17N3O4S — CID 135794448

IUPAC2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H17N3O4S/c1-3-4-12-8-15(21)18-16(17-12)24-9-14(20)11-6-5-10(2)13(7-11)19(22)23/h5-8H,3-4,9H2,1-2H3,(H,17,18,21)
InChIKeyIZXOCHCVKWQXLW-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.91
Rot. Bonds7

About 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135794448) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135794448
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H17N3O4S/c1-3-4-12-8-15(21)18-16(17-12)24-9-14(20)11-6-5-10(2)13(7-11)19(22)23/h5-8H,3-4,9H2,1-2H3,(H,17,18,21)
InChIKeyIZXOCHCVKWQXLW-UHFFFAOYSA-N
XLogP2.91
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135949746
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
N-[2-[4-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 135824704
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135720178
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135500341
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-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
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-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135794448) is 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is IZXOCHCVKWQXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-4-12-8-15(21)18-16(17-12)24-9-14(20)11-6-5-10(2)13(7-11)19(22)23/h5-8H,3-4,9H2,1-2H3,(H,17,18,21).
What are the key properties of 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 347.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135794448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).