2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H26N6O3 — CID 70710744

IUPAC2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3cnc4nc[nH]n4c3=O)C2)CCC1=O
InChIInChI=1S/C19H26N6O3/c1-2-3-8-23-11-19(7-5-15(23)26)6-4-9-24(12-19)16(27)14-10-20-18-21-13-22-25(18)17(14)28/h10,13H,2-9,11-12H2,1H3,(H,20,21,22)
InChIKeyDFYUMMTTYSXQPW-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.06
Rot. Bonds4

About 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70710744) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70710744
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3cnc4nc[nH]n4c3=O)C2)CCC1=O
InChIInChI=1S/C19H26N6O3/c1-2-3-8-23-11-19(7-5-15(23)26)6-4-9-24(12-19)16(27)14-10-20-18-21-13-22-25(18)17(14)28/h10,13H,2-9,11-12H2,1H3,(H,20,21,22)
InChIKeyDFYUMMTTYSXQPW-UHFFFAOYSA-N
XLogP1.06
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70710744) is 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CCCCN1CC2(CCCN(C(=O)c3cnc4nc[nH]n4c3=O)C2)CCC1=O.
What is the InChIKey of 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is DFYUMMTTYSXQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-2-3-8-23-11-19(7-5-15(23)26)6-4-9-24(12-19)16(27)14-10-20-18-21-13-22-25(18)17(14)28/h10,13H,2-9,11-12H2,1H3,(H,20,21,22).
What are the key properties of 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 386.46 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70710744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).