4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide

C22H19ClFN5O4 — CID 178034871

IUPAC4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)c(F)c3)ncc2Cl)cc1
InChIInChI=1S/C22H19ClFN5O4/c23-17-12-25-22(27-19(17)13-1-3-14(4-2-13)20(30)28-32)26-15-5-6-16(18(24)11-15)21(31)29-7-9-33-10-8-29/h1-6,11-12,32H,7-10H2,(H,28,30)(H,25,26,27)
InChIKeyRPYSWESEDFXMDO-UHFFFAOYSA-N
MW471.88 g/mol
LogP3.27
Rot. Bonds5

About 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide

4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide (PubChem CID 178034871) has the molecular formula C22H19ClFN5O4 and a molecular weight of 471.88 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide
PubChem CID178034871
Molecular FormulaC22H19ClFN5O4
Molecular Weight471.88 g/mol
Exact Mass471.11
IUPAC Name4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)c(F)c3)ncc2Cl)cc1
InChIInChI=1S/C22H19ClFN5O4/c23-17-12-25-22(27-19(17)13-1-3-14(4-2-13)20(30)28-32)26-15-5-6-16(18(24)11-15)21(31)29-7-9-33-10-8-29/h1-6,11-12,32H,7-10H2,(H,28,30)(H,25,26,27)
InChIKeyRPYSWESEDFXMDO-UHFFFAOYSA-N
XLogP3.27
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide
CID 178034834
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
[4-[[4-(4-chlorophenyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 75511167
[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 167428529
3-fluoro-4-(morpholine-4-carbonyl)benzamide
CID 68509173
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
[6-(3-chloro-4-fluoroanilino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 167862130
[6-[4-chloro-3-(trifluoromethyl)anilino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 109153498
[4-[(6-bromo-4-phenylquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 1116310
4-[(5-chloro-4-phenylpyrimidin-2-yl)amino]benzamide
CID 117073988
5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 159560710

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
The IUPAC name of 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide (CID 178034871) is 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide is O=C(NO)c1ccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)c(F)c3)ncc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
The InChIKey is RPYSWESEDFXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O4/c23-17-12-25-22(27-19(17)13-1-3-14(4-2-13)20(30)28-32)26-15-5-6-16(18(24)11-15)21(31)29-7-9-33-10-8-29/h1-6,11-12,32H,7-10H2,(H,28,30)(H,25,26,27).
What are the key properties of 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide has a molecular weight of 471.88 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide is sourced from PubChem (CID 178034871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).