N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C14H14N4O4S — CID 136616776

IUPACN-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14N4O4S/c1-15-12(19)6-10-7-13(20)17-14(16-10)23-8-9-3-2-4-11(5-9)18(21)22/h2-5,7H,6,8H2,1H3,(H,15,19)(H,16,17,20)
InChIKeyFCFNGJFXSNPUTB-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.26
Rot. Bonds6

About N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 136616776) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID136616776
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC NameN-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14N4O4S/c1-15-12(19)6-10-7-13(20)17-14(16-10)23-8-9-3-2-4-11(5-9)18(21)22/h2-5,7H,6,8H2,1H3,(H,15,19)(H,16,17,20)
InChIKeyFCFNGJFXSNPUTB-UHFFFAOYSA-N
XLogP1.26
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
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

N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616838
N-benzyl-2-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616778
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 136616776) is N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is CNC(=O)Cc1cc(=O)[nH]c(SCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is FCFNGJFXSNPUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-15-12(19)6-10-7-13(20)17-14(16-10)23-8-9-3-2-4-11(5-9)18(21)22/h2-5,7H,6,8H2,1H3,(H,15,19)(H,16,17,20).
What are the key properties of N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 334.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136616776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).