1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea

C23H18N6O3 — CID 67062216

IUPAC1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1
InChIInChI=1S/C23H18N6O3/c30-23(27-19-6-8-20(9-7-19)29(31)32)28-22-15-17(11-13-25-22)16-10-12-24-21(14-16)26-18-4-2-1-3-5-18/h1-15H,(H,24,26)(H2,25,27,28,30)
InChIKeyMCMDRGVQBYGUSU-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.44
Rot. Bonds6

About 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea

1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea (PubChem CID 67062216) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
PubChem CID67062216
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1
InChIInChI=1S/C23H18N6O3/c30-23(27-19-6-8-20(9-7-19)29(31)32)28-22-15-17(11-13-25-22)16-10-12-24-21(14-16)26-18-4-2-1-3-5-18/h1-15H,(H,24,26)(H2,25,27,28,30)
InChIKeyMCMDRGVQBYGUSU-UHFFFAOYSA-N
XLogP5.44
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-fluorophenyl)urea
CID 67062221
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
CID 67062321
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea
CID 10068802
N-[4-[(4-nitro-2-pyridinyl)amino]phenyl]acetamide
CID 94281750
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[(4-methylphenyl)methyl]urea
CID 67062397
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea
CID 10074216
1-[4-(hydroxymethyl)-2-pyridinyl]-3-phenylurea
CID 82343536
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
CID 22503786
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea (CID 67062216) is 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1.
What is the InChIKey of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea?
The InChIKey is MCMDRGVQBYGUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c30-23(27-19-6-8-20(9-7-19)29(31)32)28-22-15-17(11-13-25-22)16-10-12-24-21(14-16)26-18-4-2-1-3-5-18/h1-15H,(H,24,26)(H2,25,27,28,30).
What are the key properties of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea?
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea has a molecular weight of 426.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 67062216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).