2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

C22H26N6O3 — CID 166614232

IUPAC2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)N(Cc2ccccc2)C2(CCN(c3nccc(C)n3)CC2)C1=O
InChIInChI=1S/C22H26N6O3/c1-16-8-11-24-20(25-16)26-12-9-22(10-13-26)19(30)27(15-18(29)23-2)21(31)28(22)14-17-6-4-3-5-7-17/h3-8,11H,9-10,12-15H2,1-2H3,(H,23,29)
InChIKeyKVRGUQVMJZGNCO-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.33
Rot. Bonds5

About 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (PubChem CID 166614232) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
PubChem CID166614232
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)N(Cc2ccccc2)C2(CCN(c3nccc(C)n3)CC2)C1=O
InChIInChI=1S/C22H26N6O3/c1-16-8-11-24-20(25-16)26-12-9-22(10-13-26)19(30)27(15-18(29)23-2)21(31)28(22)14-17-6-4-3-5-7-17/h3-8,11H,9-10,12-15H2,1-2H3,(H,23,29)
InChIKeyKVRGUQVMJZGNCO-UHFFFAOYSA-N
XLogP1.33
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[1-(2-methylpropyl)-8-(6-methylpyridazin-3-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 166622544
1-benzyl-3-ethyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612461
4-methyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 63124110
1-benzyl-8-[(2S)-1-hydroxypropan-2-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231735
1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613033
1-benzyl-3-methyl-8-(pyridine-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165421538
N-methyl-2-[1-(2-methylpropyl)-2,4-dioxo-8-(pyridazine-3-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 166619253
1-benzyl-8-(4-methyl-1,3-oxazole-5-carbonyl)-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619184
8-acetyl-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428469
1-benzyl-3-propyl-8-(2-pyridin-3-ylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616678
1-benzyl-3-ethyl-8-(5-methylpyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612321
1-benzyl-3-ethyl-8-(5-ethyl-1,3-oxazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613646

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (CID 166614232) is 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is CNC(=O)CN1C(=O)N(Cc2ccccc2)C2(CCN(c3nccc(C)n3)CC2)C1=O.
What is the InChIKey of 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The InChIKey is KVRGUQVMJZGNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-16-8-11-24-20(25-16)26-12-9-22(10-13-26)19(30)27(15-18(29)23-2)21(31)28(22)14-17-6-4-3-5-7-17/h3-8,11H,9-10,12-15H2,1-2H3,(H,23,29).
What are the key properties of 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide has a molecular weight of 422.49 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-8-(4-methylpyrimidin-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is sourced from PubChem (CID 166614232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).