N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide

C21H28N6O4 — CID 56542791

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCNC(=O)C1(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N6O4/c1-4-26(15(28)13-25-11-10-23-19(30)21(25,2)3)16-17(22)27(20(31)24-18(16)29)12-14-8-6-5-7-9-14/h5-9H,4,10-13,22H2,1-3H3,(H,23,30)(H,24,29,31)
InChIKeyCUOAWTXNESRKQN-UHFFFAOYSA-N
MW428.49 g/mol
LogP-0.27
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide (PubChem CID 56542791) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide
PubChem CID56542791
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCNC(=O)C1(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N6O4/c1-4-26(15(28)13-25-11-10-23-19(30)21(25,2)3)16-17(22)27(20(31)24-18(16)29)12-14-8-6-5-7-9-14/h5-9H,4,10-13,22H2,1-3H3,(H,23,30)(H,24,29,31)
InChIKeyCUOAWTXNESRKQN-UHFFFAOYSA-N
XLogP-0.27
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 29166370
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 2089001
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
CID 56542725
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3882558
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2089000
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-benzylpiperazin-1-yl)-N-ethylacetamide
CID 43012919
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-naphthalen-1-ylacetamide
CID 26175947
2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 43037838
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673417
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55355076
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-methoxyphenyl)acetamide
CID 8801145
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-cyclopent-2-en-1-yl-N-ethylacetamide
CID 16561830

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide (CID 56542791) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide is CCN(C(=O)CN1CCNC(=O)C1(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide?
The InChIKey is CUOAWTXNESRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-4-26(15(28)13-25-11-10-23-19(30)21(25,2)3)16-17(22)27(20(31)24-18(16)29)12-14-8-6-5-7-9-14/h5-9H,4,10-13,22H2,1-3H3,(H,23,30)(H,24,29,31).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide has a molecular weight of 428.49 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-ethylacetamide is sourced from PubChem (CID 56542791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).