2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

C24H25N5O3 — CID 45228056

IUPAC2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1ccncn1
InChIInChI=1S/C24H25N5O3/c30-23(27-15-19-9-10-25-17-28-19)14-22-24(31)26-11-12-29(22)16-18-5-4-8-21(13-18)32-20-6-2-1-3-7-20/h1-10,13,17,22H,11-12,14-16H2,(H,26,31)(H,27,30)
InChIKeyFIUKLJALZZLZPT-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.28
Rot. Bonds8

About 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 45228056) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID45228056
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1ccncn1
InChIInChI=1S/C24H25N5O3/c30-23(27-15-19-9-10-25-17-28-19)14-22-24(31)26-11-12-29(22)16-18-5-4-8-21(13-18)32-20-6-2-1-3-7-20/h1-10,13,17,22H,11-12,14-16H2,(H,26,31)(H,27,30)
InChIKeyFIUKLJALZZLZPT-UHFFFAOYSA-N
XLogP2.28
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-1-benzyl-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 26334660
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 45215120
N-(2-methylprop-2-enyl)-2-[(2R)-3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 42094081
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
N-(1H-imidazol-2-ylmethyl)-2-[1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56881536
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 45222650
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
N-methyl-2-[(2S)-3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propan-2-ylacetamide
CID 95720629
N-methyl-2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propylacetamide
CID 56884358
2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848549
2-[1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 45196329
2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 26394507

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The IUPAC name of 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide (CID 45228056) is 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide is O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1ccncn1.
What is the InChIKey of 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is FIUKLJALZZLZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-23(27-15-19-9-10-25-17-28-19)14-22-24(31)26-11-12-29(22)16-18-5-4-8-21(13-18)32-20-6-2-1-3-7-20/h1-10,13,17,22H,11-12,14-16H2,(H,26,31)(H,27,30).
What are the key properties of 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 431.50 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 45228056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).