4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide

C19H16ClN5O3 — CID 54480966

IUPAC4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCC(=O)N(O)c1cc(Nc2ccc(C(N)=O)cc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClN5O3/c1-11(26)25(28)17-10-16(22-15-8-4-12(5-9-15)18(21)27)23-19(24-17)13-2-6-14(20)7-3-13/h2-10,28H,1H3,(H2,21,27)(H,22,23,24)
InChIKeyXOYYPFGJRMELAN-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.38
Rot. Bonds5

About 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide

4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 54480966) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID54480966
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCC(=O)N(O)c1cc(Nc2ccc(C(N)=O)cc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClN5O3/c1-11(26)25(28)17-10-16(22-15-8-4-12(5-9-15)18(21)27)23-19(24-17)13-2-6-14(20)7-3-13/h2-10,28H,1H3,(H2,21,27)(H,22,23,24)
InChIKeyXOYYPFGJRMELAN-UHFFFAOYSA-N
XLogP3.38
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.38
H-Bond Donors ≤ 53
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 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide (CID 54480966) is 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide is CC(=O)N(O)c1cc(Nc2ccc(C(N)=O)cc2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is XOYYPFGJRMELAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11(26)25(28)17-10-16(22-15-8-4-12(5-9-15)18(21)27)23-19(24-17)13-2-6-14(20)7-3-13/h2-10,28H,1H3,(H2,21,27)(H,22,23,24).
What are the key properties of 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide?
4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 397.82 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[acetyl(hydroxy)amino]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 54480966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).