N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

C25H27ClN6O3 — CID 22379039

IUPACN-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3cc(Cl)ccc3O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H27ClN6O3/c1-17(33)27-9-10-28-22-16-23(30-24(29-22)18-5-3-2-4-6-18)31-11-13-32(14-12-31)25(35)20-15-19(26)7-8-21(20)34/h2-8,15-16,34H,9-14H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyGZKNKBJTNRTJNI-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.01
Rot. Bonds7

About N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22379039) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID22379039
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC NameN-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3cc(Cl)ccc3O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H27ClN6O3/c1-17(33)27-9-10-28-22-16-23(30-24(29-22)18-5-3-2-4-6-18)31-11-13-32(14-12-31)25(35)20-15-19(26)7-8-21(20)34/h2-8,15-16,34H,9-14H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyGZKNKBJTNRTJNI-UHFFFAOYSA-N
XLogP3.01
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378739
N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 22353385
N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22379005
N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 68536962
N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22378805
N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22379183
N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378880
N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22353338
N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68535268
N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 22353535
N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68534372
N-[2-[[2-(4-chlorophenyl)-6-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22379017

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 22379039) is N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3cc(Cl)ccc3O)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is GZKNKBJTNRTJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-17(33)27-9-10-28-22-16-23(30-24(29-22)18-5-3-2-4-6-18)31-11-13-32(14-12-31)25(35)20-15-19(26)7-8-21(20)34/h2-8,15-16,34H,9-14H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 494.98 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22379039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).