8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H34N4O — CID 70725983

IUPAC8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1ncc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1
InChIInChI=1S/C21H34N4O/c1-4-19-22-12-18(13-23-19)14-24-10-5-8-21(15-24)9-6-20(26)25(16-21)11-7-17(2)3/h12-13,17H,4-11,14-16H2,1-3H3
InChIKeyLVDZFCVPQPQQER-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.29
Rot. Bonds6

About 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70725983) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70725983
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1ncc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1
InChIInChI=1S/C21H34N4O/c1-4-19-22-12-18(13-23-19)14-24-10-5-8-21(15-24)9-6-20(26)25(16-21)11-7-17(2)3/h12-13,17H,4-11,14-16H2,1-3H3
InChIKeyLVDZFCVPQPQQER-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70725983) is 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CCc1ncc(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1.
What is the InChIKey of 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is LVDZFCVPQPQQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-4-19-22-12-18(13-23-19)14-24-10-5-8-21(15-24)9-6-20(26)25(16-21)11-7-17(2)3/h12-13,17H,4-11,14-16H2,1-3H3.
What are the key properties of 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 358.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70725983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).