6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione

C18H15N5O6 — CID 135832516

IUPAC6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2c(O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H15N5O6/c1-29-13-8-2-10(3-9-13)15(14-16(24)19-18(26)20-17(14)25)22-21-11-4-6-12(7-5-11)23(27)28/h2-9,21H,1H3,(H3,19,20,24,25,26)/b22-15+
InChIKeyHMHGXXNDFTUBEI-PXLXIMEGSA-N
MW397.35 g/mol
LogP1.55
Rot. Bonds6

About 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione

6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione (PubChem CID 135832516) has the molecular formula C18H15N5O6 and a molecular weight of 397.35 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione
PubChem CID135832516
Molecular FormulaC18H15N5O6
Molecular Weight397.35 g/mol
Exact Mass397.10
IUPAC Name6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2c(O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H15N5O6/c1-29-13-8-2-10(3-9-13)15(14-16(24)19-18(26)20-17(14)25)22-21-11-4-6-12(7-5-11)23(27)28/h2-9,21H,1H3,(H3,19,20,24,25,26)/b22-15+
InChIKeyHMHGXXNDFTUBEI-PXLXIMEGSA-N
XLogP1.55
TPSA162.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812
5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135832505
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
6-hydroxy-1-(4-methoxyphenyl)-5-[[(4-nitrophenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
CID 137073995
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
4-hydroxy-N-(4-methoxyphenyl)-6-nitro-2-oxo-1H-quinoline-3-carboxamide
CID 176509093
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 1243305
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
CID 12706509

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione (CID 135832516) is 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione is COc1ccc(/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2c(O)[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione?
The InChIKey is HMHGXXNDFTUBEI-PXLXIMEGSA-N. The full InChI is InChI=1S/C18H15N5O6/c1-29-13-8-2-10(3-9-13)15(14-16(24)19-18(26)20-17(14)25)22-21-11-4-6-12(7-5-11)23(27)28/h2-9,21H,1H3,(H3,19,20,24,25,26)/b22-15+.
What are the key properties of 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione?
6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione has a molecular weight of 397.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-C-(4-methoxyphenyl)-N-(4-nitroanilino)carbonimidoyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135832516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).