2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide

C19H16ClN5O3 — CID 3044708

IUPAC2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1cc(CC(=O)NO)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClN5O3/c20-12-7-5-11(6-8-12)19-22-13(10-17(26)25-28)9-16(24-19)23-15-4-2-1-3-14(15)18(21)27/h1-9,28H,10H2,(H2,21,27)(H,25,26)(H,22,23,24)
InChIKeyPAFKBPSLZRVEME-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.69
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide

2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide (PubChem CID 3044708) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide
PubChem CID3044708
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1cc(CC(=O)NO)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClN5O3/c20-12-7-5-11(6-8-12)19-22-13(10-17(26)25-28)9-16(24-19)23-15-4-2-1-3-14(15)18(21)27/h1-9,28H,10H2,(H2,21,27)(H,25,26)(H,22,23,24)
InChIKeyPAFKBPSLZRVEME-UHFFFAOYSA-N
XLogP2.69
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide (CID 3044708) is 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide is NC(=O)c1ccccc1Nc1cc(CC(=O)NO)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide?
The InChIKey is PAFKBPSLZRVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c20-12-7-5-11(6-8-12)19-22-13(10-17(26)25-28)9-16(24-19)23-15-4-2-1-3-14(15)18(21)27/h1-9,28H,10H2,(H2,21,27)(H,25,26)(H,22,23,24).
What are the key properties of 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide?
2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 397.82 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-6-[2-(hydroxyamino)-2-oxoethyl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 3044708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).