6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione

C26H28N6O4 — CID 55500027

IUPAC6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H28N6O4/c1-30(21-22(27)31(25(36)29-23(21)34)15-17-9-3-2-4-10-17)16-20(33)32-19-12-6-5-11-18(19)28-24(35)26(32)13-7-8-14-26/h2-6,9-12H,7-8,13-16,27H2,1H3,(H,28,35)(H,29,34,36)
InChIKeyDMRLYIXJIWYRDB-UHFFFAOYSA-N
MW488.55 g/mol
LogP1.90
Rot. Bonds5

About 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione (PubChem CID 55500027) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione
PubChem CID55500027
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H28N6O4/c1-30(21-22(27)31(25(36)29-23(21)34)15-17-9-3-2-4-10-17)16-20(33)32-19-12-6-5-11-18(19)28-24(35)26(32)13-7-8-14-26/h2-6,9-12H,7-8,13-16,27H2,1H3,(H,28,35)(H,29,34,36)
InChIKeyDMRLYIXJIWYRDB-UHFFFAOYSA-N
XLogP1.90
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione with MolForge

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Related Compounds

4-[2-(4-benzylpiperazin-1-yl)acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 55471388
4-[2-[[(1S)-1-cyclopropylethyl]-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 52530145
4-[2-[bis(2-methoxyethyl)amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 55470601
4-[2-[methyl(oxan-2-ylmethyl)amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 86825126
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
4-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 46551887
6-amino-1-benzyl-5-[methyl(pyridin-3-ylmethyl)amino]pyrimidine-2,4-dione
CID 78807351
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55327347
4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 55470154
4-[2-(4-acetylpiperazin-1-yl)acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 55471943
6-amino-1-benzyl-5-[benzyl-(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-2,4-dione
CID 34646419
4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 86894645

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione (CID 55500027) is 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione is CN(CC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione?
The InChIKey is DMRLYIXJIWYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-30(21-22(27)31(25(36)29-23(21)34)15-17-9-3-2-4-10-17)16-20(33)32-19-12-6-5-11-18(19)28-24(35)26(32)13-7-8-14-26/h2-6,9-12H,7-8,13-16,27H2,1H3,(H,28,35)(H,29,34,36).
What are the key properties of 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione has a molecular weight of 488.55 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[methyl-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 55500027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).