2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide

C19H16ClN5O5 — CID 21141267

IUPAC2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2[NH+]([O-])O)ccc1Oc1ncc(Cl)cn1
InChIInChI=1S/C19H16ClN5O5/c1-11-8-13(6-7-16(11)30-19-21-9-12(20)10-22-19)23-18(27)24-17(26)14-4-2-3-5-15(14)25(28)29/h2-10,25,28H,1H3,(H2,23,24,26,27)
InChIKeyIGKLZQUWBIVJRC-UHFFFAOYSA-N
MW429.82 g/mol
LogP2.60
Rot. Bonds5

About 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide

2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide (PubChem CID 21141267) has the molecular formula C19H16ClN5O5 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
PubChem CID21141267
Molecular FormulaC19H16ClN5O5
Molecular Weight429.82 g/mol
Exact Mass429.08
IUPAC Name2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2[NH+]([O-])O)ccc1Oc1ncc(Cl)cn1
InChIInChI=1S/C19H16ClN5O5/c1-11-8-13(6-7-16(11)30-19-21-9-12(20)10-22-19)23-18(27)24-17(26)14-4-2-3-5-15(14)25(28)29/h2-10,25,28H,1H3,(H2,23,24,26,27)
InChIKeyIGKLZQUWBIVJRC-UHFFFAOYSA-N
XLogP2.60
TPSA140.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141269
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376
2-chloro-N-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-3-methylphenyl]carbamoyl]benzamide
CID 19072978
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]butanamide
CID 11722658
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide
CID 168937870
2-amino-N-[(3-methyl-4-pyrazin-2-yloxyphenyl)carbamoyl]benzamide
CID 129188553
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]heptanamide
CID 10043319
2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 15295814
N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
CID 10322174
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862
1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
CID 129194170

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide (CID 21141267) is 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide is Cc1cc(NC(=O)NC(=O)c2ccccc2[NH+]([O-])O)ccc1Oc1ncc(Cl)cn1.
What is the InChIKey of 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
The InChIKey is IGKLZQUWBIVJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O5/c1-11-8-13(6-7-16(11)30-19-21-9-12(20)10-22-19)23-18(27)24-17(26)14-4-2-3-5-15(14)25(28)29/h2-10,25,28H,1H3,(H2,23,24,26,27).
What are the key properties of 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 429.82 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21141267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).