1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea

C18H16BrN5O2 — CID 129194170

IUPAC1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2N)ccc1Oc1ncc(Br)cn1
InChIInChI=1S/C18H16BrN5O2/c1-11-8-13(23-17(25)24-15-5-3-2-4-14(15)20)6-7-16(11)26-18-21-9-12(19)10-22-18/h2-10H,20H2,1H3,(H2,23,24,25)
InChIKeyHGQXWTIFCHBDRM-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.57
Rot. Bonds4

About 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea

1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea (PubChem CID 129194170) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
PubChem CID129194170
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2N)ccc1Oc1ncc(Br)cn1
InChIInChI=1S/C18H16BrN5O2/c1-11-8-13(23-17(25)24-15-5-3-2-4-14(15)20)6-7-16(11)26-18-21-9-12(19)10-22-18/h2-10H,20H2,1H3,(H2,23,24,25)
InChIKeyHGQXWTIFCHBDRM-UHFFFAOYSA-N
XLogP4.57
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide
CID 137208638
2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 15295814
2-amino-N-[(3-methyl-4-pyrazin-2-yloxyphenyl)carbamoyl]benzamide
CID 129188553
N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
CID 10322174
N-(2-aminophenyl)-3-(4-bromo-2-methylphenoxy)propanamide
CID 63213428
1-(3,4-dimethoxyphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
CID 122303190
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 85237264
1-(3-amino-4-methoxyphenyl)-3-(2-methoxyphenyl)urea
CID 43602334
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]butanamide
CID 11722658
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea?
The IUPAC name of 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea (CID 129194170) is 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea.
What is the SMILES notation for 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea?
The canonical SMILES for 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea is Cc1cc(NC(=O)Nc2ccccc2N)ccc1Oc1ncc(Br)cn1.
What is the InChIKey of 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea?
The InChIKey is HGQXWTIFCHBDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-11-8-13(23-17(25)24-15-5-3-2-4-14(15)20)6-7-16(11)26-18-21-9-12(19)10-22-18/h2-10H,20H2,1H3,(H2,23,24,25).
What are the key properties of 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea?
1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea has a molecular weight of 414.26 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea is sourced from PubChem (CID 129194170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).