2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C21H28N6O5 — CID 30836191

IUPAC2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)NC[C@@H]2CCCO2)c(=O)n3C)CC1
InChIInChI=1S/C21H28N6O5/c1-14(28)25-7-9-26(10-8-25)16-5-6-22-19-18(16)20(30)27(21(31)24(19)2)13-17(29)23-12-15-4-3-11-32-15/h5-6,15H,3-4,7-13H2,1-2H3,(H,23,29)/t15-/m0/s1
InChIKeyCUIJZHFXBHMMKD-HNNXBMFYSA-N
MW444.49 g/mol
LogP-0.94
Rot. Bonds5

About 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 30836191) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID30836191
Molecular FormulaC21H28N6O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)NC[C@@H]2CCCO2)c(=O)n3C)CC1
InChIInChI=1S/C21H28N6O5/c1-14(28)25-7-9-26(10-8-25)16-5-6-22-19-18(16)20(30)27(21(31)24(19)2)13-17(29)23-12-15-4-3-11-32-15/h5-6,15H,3-4,7-13H2,1-2H3,(H,23,29)/t15-/m0/s1
InChIKeyCUIJZHFXBHMMKD-HNNXBMFYSA-N
XLogP-0.94
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1-methyl-2,4-dioxo-5-propoxypyrido[2,3-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 16801622
2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 30836253
N-tert-butyl-2-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 30836255
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827563
2-(3-cyclopentyl-2-oxoimidazo[4,5-b]pyridin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95099415
2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41411076
N-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 95860515
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71793627
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124852044
4-oxo-N-(oxolan-2-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 3248343
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 91831331

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 30836191) is 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)NC[C@@H]2CCCO2)c(=O)n3C)CC1.
What is the InChIKey of 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is CUIJZHFXBHMMKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O5/c1-14(28)25-7-9-26(10-8-25)16-5-6-22-19-18(16)20(30)27(21(31)24(19)2)13-17(29)23-12-15-4-3-11-32-15/h5-6,15H,3-4,7-13H2,1-2H3,(H,23,29)/t15-/m0/s1.
What are the key properties of 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-acetylpiperazin-1-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 30836191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).