6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one

C16H14N6O4 — CID 135489919

IUPAC6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C16H14N6O4/c1-26-13-8-4-11(5-9-13)18-15-19-14(20-16(23)21-15)17-10-2-6-12(7-3-10)22(24)25/h2-9H,1H3,(H3,17,18,19,20,21,23)
InChIKeyOVMFYLSJXIBCKN-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.57
Rot. Bonds6

About 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one

6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one (PubChem CID 135489919) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
PubChem CID135489919
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C16H14N6O4/c1-26-13-8-4-11(5-9-13)18-15-19-14(20-16(23)21-15)17-10-2-6-12(7-3-10)22(24)25/h2-9H,1H3,(H3,17,18,19,20,21,23)
InChIKeyOVMFYLSJXIBCKN-UHFFFAOYSA-N
XLogP2.57
TPSA135.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 86206737
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 87433363
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135423176
N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one (CID 135489919) is 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one is COc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(=O)[nH]2)cc1.
What is the InChIKey of 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
The InChIKey is OVMFYLSJXIBCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c1-26-13-8-4-11(5-9-13)18-15-19-14(20-16(23)21-15)17-10-2-6-12(7-3-10)22(24)25/h2-9H,1H3,(H3,17,18,19,20,21,23).
What are the key properties of 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one has a molecular weight of 354.33 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135489919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).