2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide

C21H25N5O3 — CID 70751435

IUPAC2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCCCCN1CCN(C(C(=O)NCc2ccncn2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C21H25N5O3/c1-2-3-11-25-12-13-26(21(29)20(25)28)18(16-7-5-4-6-8-16)19(27)23-14-17-9-10-22-15-24-17/h4-10,15,18H,2-3,11-14H2,1H3,(H,23,27)
InChIKeyYIFFGBNQEGESGY-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.30
Rot. Bonds8

About 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide

2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 70751435) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID70751435
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCCCCN1CCN(C(C(=O)NCc2ccncn2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C21H25N5O3/c1-2-3-11-25-12-13-26(21(29)20(25)28)18(16-7-5-4-6-8-16)19(27)23-14-17-9-10-22-15-24-17/h4-10,15,18H,2-3,11-14H2,1H3,(H,23,27)
InChIKeyYIFFGBNQEGESGY-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 70782632
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cycloheptyl-2-phenylacetamide
CID 70731262
(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide
CID 98246454
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide
CID 70711996
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 70781161
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-2-phenylacetohydrazide
CID 63574106
methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate
CID 68669299
2-phenyl-2-(pyrimidin-4-ylmethylamino)acetic acid
CID 62749098
(2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 98404434
(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-N-propylacetamide
CID 94820416
2-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
CID 70619630
(3S)-3-(3-chlorophenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
CID 25301507

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide (CID 70751435) is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide is CCCCN1CCN(C(C(=O)NCc2ccncn2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is YIFFGBNQEGESGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-3-11-25-12-13-26(21(29)20(25)28)18(16-7-5-4-6-8-16)19(27)23-14-17-9-10-22-15-24-17/h4-10,15,18H,2-3,11-14H2,1H3,(H,23,27).
What are the key properties of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide?
2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 70751435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).