1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea

C16H18N4O3 — CID 157090092

IUPAC1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
SMILESCc1nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1C
InChIInChI=1S/C16H18N4O3/c1-9-10(2)12(4)17-15(11(9)3)19-16(21)18-13-5-7-14(8-6-13)20(22)23/h5-8H,1-4H3,(H2,17,18,19,21)
InChIKeyAEOHWMBWHZEALW-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.87
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea

1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea (PubChem CID 157090092) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
PubChem CID157090092
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
SMILESCc1nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1C
InChIInChI=1S/C16H18N4O3/c1-9-10(2)12(4)17-15(11(9)3)19-16(21)18-13-5-7-14(8-6-13)20(22)23/h5-8H,1-4H3,(H2,17,18,19,21)
InChIKeyAEOHWMBWHZEALW-UHFFFAOYSA-N
XLogP3.87
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
CID 104620513
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 149204916
2,4,5-trimethyl-6-(4-nitroanilino)pyridin-3-ol
CID 157167001
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
CID 22503786
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-[5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethyl-2-pyridinyl]-3-(4-nitrophenyl)thiourea
CID 151412726
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea (CID 157090092) is 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea is Cc1nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1C.
What is the InChIKey of 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea?
The InChIKey is AEOHWMBWHZEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-10(2)12(4)17-15(11(9)3)19-16(21)18-13-5-7-14(8-6-13)20(22)23/h5-8H,1-4H3,(H2,17,18,19,21).
What are the key properties of 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea?
1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea has a molecular weight of 314.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea is sourced from PubChem (CID 157090092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).