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

C25H22BrN5O — CID 10074216

IUPAC1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN5O/c1-17(18-7-9-21(26)10-8-18)29-25(32)31-24-16-20(12-14-28-24)19-11-13-27-23(15-19)30-22-5-3-2-4-6-22/h2-17H,1H3,(H,27,30)(H2,28,29,31,32)
InChIKeyYAHCGRHSBPMRSP-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.53
Rot. Bonds6

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

1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea (PubChem CID 10074216) has the molecular formula C25H22BrN5O and a molecular weight of 488.39 g/mol. Its IUPAC name is 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea
PubChem CID10074216
Molecular FormulaC25H22BrN5O
Molecular Weight488.39 g/mol
Exact Mass487.10
IUPAC Name1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN5O/c1-17(18-7-9-21(26)10-8-18)29-25(32)31-24-16-20(12-14-28-24)19-11-13-27-23(15-19)30-22-5-3-2-4-6-22/h2-17H,1H3,(H,27,30)(H2,28,29,31,32)
InChIKeyYAHCGRHSBPMRSP-UHFFFAOYSA-N
XLogP6.53
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea with MolForge

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Related Compounds

2-(3-bromoanilino)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 109170111
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-fluorophenyl)urea
CID 67062221
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea
CID 10068802
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
CID 67062321
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[(4-methylphenyl)methyl]urea
CID 67062397
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
CID 67062216
N-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-4-methoxybenzamide
CID 10475851
N-(4-bromophenyl)-2-(1-phenylethylamino)pyridine-4-carboxamide
CID 109170171
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 3676665
2-(3,4-dimethoxyanilino)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 109170096

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea?
The IUPAC name of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea (CID 10074216) is 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea.
What is the SMILES notation for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea?
The canonical SMILES for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea is CC(NC(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1ccc(Br)cc1.
What is the InChIKey of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea?
The InChIKey is YAHCGRHSBPMRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O/c1-17(18-7-9-21(26)10-8-18)29-25(32)31-24-16-20(12-14-28-24)19-11-13-27-23(15-19)30-22-5-3-2-4-6-22/h2-17H,1H3,(H,27,30)(H2,28,29,31,32).
What are the key properties of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea?
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea has a molecular weight of 488.39 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea is sourced from PubChem (CID 10074216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).