N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

C26H30N6O3 — CID 22378739

IUPACN-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3cccc(C)c3O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H30N6O3/c1-18-7-6-10-21(24(18)34)26(35)32-15-13-31(14-16-32)23-17-22(28-12-11-27-19(2)33)29-25(30-23)20-8-4-3-5-9-20/h3-10,17,34H,11-16H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyNYWSMHZTRISFEK-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.67
Rot. Bonds7

About N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22378739) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID22378739
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC NameN-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3cccc(C)c3O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H30N6O3/c1-18-7-6-10-21(24(18)34)26(35)32-15-13-31(14-16-32)23-17-22(28-12-11-27-19(2)33)29-25(30-23)20-8-4-3-5-9-20/h3-10,17,34H,11-16H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyNYWSMHZTRISFEK-UHFFFAOYSA-N
XLogP2.67
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 22378739) is N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3cccc(C)c3O)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is NYWSMHZTRISFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-18-7-6-10-21(24(18)34)26(35)32-15-13-31(14-16-32)23-17-22(28-12-11-27-19(2)33)29-25(30-23)20-8-4-3-5-9-20/h3-10,17,34H,11-16H2,1-2H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 474.57 g/mol, XLogP of 2.67, 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-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22378739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).