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

C19H16N4O5S — CID 136687442

IUPACN-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(COc2ccccc2)cc(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O5S/c24-17-10-14(11-28-16-7-2-1-3-8-16)21-19(22-17)29-12-18(25)20-13-5-4-6-15(9-13)23(26)27/h1-10H,11-12H2,(H,20,25)(H,21,22,24)
InChIKeyAHPKVLGYNMVAIA-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.99
Rot. Bonds8

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

N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136687442) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136687442
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC NameN-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(COc2ccccc2)cc(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O5S/c24-17-10-14(11-28-16-7-2-1-3-8-16)21-19(22-17)29-12-18(25)20-13-5-4-6-15(9-13)23(26)27/h1-10H,11-12H2,(H,20,25)(H,21,22,24)
InChIKeyAHPKVLGYNMVAIA-UHFFFAOYSA-N
XLogP2.99
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.99
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-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687079
N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687475
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
N-benzyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687382
N-(2-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687366
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 135527703
N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773925
2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 136687474
2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 142771739
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136687442) is N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(COc2ccccc2)cc(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is AHPKVLGYNMVAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-17-10-14(11-28-16-7-2-1-3-8-16)21-19(22-17)29-12-18(25)20-13-5-4-6-15(9-13)23(26)27/h1-10H,11-12H2,(H,20,25)(H,21,22,24).
What are the key properties of N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 412.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136687442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).