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

C20H18N4O5S — CID 136687475

IUPACN-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(COc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H18N4O5S/c1-13-9-15(24(27)28)7-8-17(13)22-19(26)12-30-20-21-14(10-18(25)23-20)11-29-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyXZBUKNRNBOAWBX-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.30
Rot. Bonds8

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

N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136687475) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136687475
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(COc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H18N4O5S/c1-13-9-15(24(27)28)7-8-17(13)22-19(26)12-30-20-21-14(10-18(25)23-20)11-29-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyXZBUKNRNBOAWBX-UHFFFAOYSA-N
XLogP3.30
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687442
N-(2-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687366
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
N-(2-chloro-4-nitrophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135497473
N-benzyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687382
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376
N-[2-methyl-4-[3-methyl-4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795838
N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686395
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687079
N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634772
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
N-(2-acetylphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684396

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136687475) is N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(COc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XZBUKNRNBOAWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-13-9-15(24(27)28)7-8-17(13)22-19(26)12-30-20-21-14(10-18(25)23-20)11-29-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,22,26)(H,21,23,25).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 426.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136687475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).