N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C17H20N4O5S2 — CID 136686395

IUPACN-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(CSC(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H20N4O5S2/c1-10(2)27-8-11-6-15(22)20-17(18-11)28-9-16(23)19-13-7-12(21(24)25)4-5-14(13)26-3/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,18,20,22)
InChIKeyXIVYSLBVOQIDJI-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.06
Rot. Bonds9

About N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136686395) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136686395
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(CSC(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H20N4O5S2/c1-10(2)27-8-11-6-15(22)20-17(18-11)28-9-16(23)19-13-7-12(21(24)25)4-5-14(13)26-3/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,18,20,22)
InChIKeyXIVYSLBVOQIDJI-UHFFFAOYSA-N
XLogP3.06
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(2,5-dimethylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686259
N-(2,5-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686581
N-(4-acetamidophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686428
N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2566598
N-(2,3-dichlorophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686249
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687765
N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687475
N-(2-methoxy-5-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468662
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687079
N-(2-methoxy-5-nitrophenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705905

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136686395) is N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(CSC(C)C)cc(=O)[nH]1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XIVYSLBVOQIDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c1-10(2)27-8-11-6-15(22)20-17(18-11)28-9-16(23)19-13-7-12(21(24)25)4-5-14(13)26-3/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,18,20,22).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 424.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136686395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).