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

C20H18N4O4S — CID 136616838

IUPACN-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc([N+](=O)[O-])c2)n1)NCc1ccccc1
InChIInChI=1S/C20H18N4O4S/c25-18(21-12-14-5-2-1-3-6-14)10-16-11-19(26)23-20(22-16)29-13-15-7-4-8-17(9-15)24(27)28/h1-9,11H,10,12-13H2,(H,21,25)(H,22,23,26)
InChIKeyGCGRJLGEGHPVOV-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.83
Rot. Bonds8

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

N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 136616838) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID136616838
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc([N+](=O)[O-])c2)n1)NCc1ccccc1
InChIInChI=1S/C20H18N4O4S/c25-18(21-12-14-5-2-1-3-6-14)10-16-11-19(26)23-20(22-16)29-13-15-7-4-8-17(9-15)24(27)28/h1-9,11H,10,12-13H2,(H,21,25)(H,22,23,26)
InChIKeyGCGRJLGEGHPVOV-UHFFFAOYSA-N
XLogP2.83
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.83
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-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616776
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615893
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962
N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
CID 136616823
N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616868
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687079
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
N-benzyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617120

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 136616838) is N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc([N+](=O)[O-])c2)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is GCGRJLGEGHPVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-18(21-12-14-5-2-1-3-6-14)10-16-11-19(26)23-20(22-16)29-13-15-7-4-8-17(9-15)24(27)28/h1-9,11H,10,12-13H2,(H,21,25)(H,22,23,26).
What are the key properties of N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 410.46 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136616838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).