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

C20H18ClN5O5 — CID 21141269

IUPAC2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
SMILESCCc1ccc(NC(=O)NC(=O)c2ccccc2[NH+]([O-])O)cc1Oc1ncc(Cl)cn1
InChIInChI=1S/C20H18ClN5O5/c1-2-12-7-8-14(9-17(12)31-20-22-10-13(21)11-23-20)24-19(28)25-18(27)15-5-3-4-6-16(15)26(29)30/h3-11,26,29H,2H2,1H3,(H2,24,25,27,28)
InChIKeyKCNPJEFJEMNETG-UHFFFAOYSA-N
MW443.85 g/mol
LogP2.85
Rot. Bonds6

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

2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide (PubChem CID 21141269) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
PubChem CID21141269
Molecular FormulaC20H18ClN5O5
Molecular Weight443.85 g/mol
Exact Mass443.10
IUPAC Name2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
SMILESCCc1ccc(NC(=O)NC(=O)c2ccccc2[NH+]([O-])O)cc1Oc1ncc(Cl)cn1
InChIInChI=1S/C20H18ClN5O5/c1-2-12-7-8-14(9-17(12)31-20-22-10-13(21)11-23-20)24-19(28)25-18(27)15-5-3-4-6-16(15)26(29)30/h3-11,26,29H,2H2,1H3,(H2,24,25,27,28)
InChIKeyKCNPJEFJEMNETG-UHFFFAOYSA-N
XLogP2.85
TPSA140.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834296
N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]carbamoyl]-2-piperidin-1-ylbenzamide
CID 24834316
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862
2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 15295814
2-chloro-N-[[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 13254511
2-chloro-N-[[3-chloro-4-(phenoxymethyl)phenyl]carbamoyl]benzamide
CID 70576608
2-chloro-N-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-3-methylphenyl]carbamoyl]benzamide
CID 19072978
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834297
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]butanamide
CID 11722658

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide (CID 21141269) is 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide is CCc1ccc(NC(=O)NC(=O)c2ccccc2[NH+]([O-])O)cc1Oc1ncc(Cl)cn1.
What is the InChIKey of 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
The InChIKey is KCNPJEFJEMNETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-2-12-7-8-14(9-17(12)31-20-22-10-13(21)11-23-20)24-19(28)25-18(27)15-5-3-4-6-16(15)26(29)30/h3-11,26,29H,2H2,1H3,(H2,24,25,27,28).
What are the key properties of 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide?
2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 443.85 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21141269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).