10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid

C21H31N5O3 — CID 20622470

IUPAC10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
SMILESCc1ncc(C(CCCCCCC(=O)NC2=NCCC3(CC3)N2)CC(=O)O)cn1
InChIInChI=1S/C21H31N5O3/c1-15-23-13-17(14-24-15)16(12-19(28)29)6-4-2-3-5-7-18(27)25-20-22-11-10-21(26-20)8-9-21/h13-14,16H,2-12H2,1H3,(H,28,29)(H2,22,25,26,27)
InChIKeyGQPWVVCOKPZULL-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.68
Rot. Bonds10

About 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid

10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid (PubChem CID 20622470) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid.

Molecular Properties

Compound Name10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
PubChem CID20622470
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
SMILESCc1ncc(C(CCCCCCC(=O)NC2=NCCC3(CC3)N2)CC(=O)O)cn1
InChIInChI=1S/C21H31N5O3/c1-15-23-13-17(14-24-15)16(12-19(28)29)6-4-2-3-5-7-18(27)25-20-22-11-10-21(26-20)8-9-21/h13-14,16H,2-12H2,1H3,(H,28,29)(H2,22,25,26,27)
InChIKeyGQPWVVCOKPZULL-UHFFFAOYSA-N
XLogP2.68
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid with MolForge

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Related Compounds

5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
3-(2-Methyl-pyrimidin-5-yl)-10-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-decanoic acid
CID 9947046
(3R)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969732
(3S)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969733
3-(2-Methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 10110005
3-(2-Tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13532902
trans-(1R,3R)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13532903
4-(5-Pentylpyrimidin-2-yl)cyclohexane-1-carboxylic acid
CID 13765522
trans-2,2-Dimethyl-3-[2-(2-methylprop-2-yl) pyrimidin-5-yl]cyclopropane carboxylic acid
CID 18607467
trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18607471
trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18607473
trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid
CID 18607475

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
The IUPAC name of 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid (CID 20622470) is 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid.
What is the SMILES notation for 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
The canonical SMILES for 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid is Cc1ncc(C(CCCCCCC(=O)NC2=NCCC3(CC3)N2)CC(=O)O)cn1.
What is the InChIKey of 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
The InChIKey is GQPWVVCOKPZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15-23-13-17(14-24-15)16(12-19(28)29)6-4-2-3-5-7-18(27)25-20-22-11-10-21(26-20)8-9-21/h13-14,16H,2-12H2,1H3,(H,28,29)(H2,22,25,26,27).
What are the key properties of 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid has a molecular weight of 401.51 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,6-diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid is sourced from PubChem (CID 20622470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).