2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H29N5O3 — CID 70717377

IUPAC2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCNc1ncc(CN2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)cn1
InChIInChI=1S/C19H29N5O3/c1-3-6-20-18-21-10-15(11-22-18)12-23-7-4-19(5-8-23)9-16(17(26)27)24(13-19)14(2)25/h10-11,16H,3-9,12-13H2,1-2H3,(H,26,27)(H,20,21,22)
InChIKeyCQEXEWBOAZSFOY-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.59
Rot. Bonds6

About 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70717377) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID70717377
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCNc1ncc(CN2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)cn1
InChIInChI=1S/C19H29N5O3/c1-3-6-20-18-21-10-15(11-22-18)12-23-7-4-19(5-8-23)9-16(17(26)27)24(13-19)14(2)25/h10-11,16H,3-9,12-13H2,1-2H3,(H,26,27)(H,20,21,22)
InChIKeyCQEXEWBOAZSFOY-UHFFFAOYSA-N
XLogP1.59
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
2-Acetyl-8-[(2-amino-5-pyrimidinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72898465
8-(4-Amino-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887185
8-(2-Methyl-5-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56899484
2-Acetyl-8-(2-pyrimidinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72890690
(3S)-2-acetyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95723544
(3S)-8-(5-propan-2-ylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95725537
(3S)-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95873082
(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97152625
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170632031
US20250268854, Example 55
CID 167496402
8-(5-Fluoro-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887373

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 70717377) is 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCNc1ncc(CN2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)cn1.
What is the InChIKey of 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CQEXEWBOAZSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-3-6-20-18-21-10-15(11-22-18)12-23-7-4-19(5-8-23)9-16(17(26)27)24(13-19)14(2)25/h10-11,16H,3-9,12-13H2,1-2H3,(H,26,27)(H,20,21,22).
What are the key properties of 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70717377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).