1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C13H17BrClN5O — CID 90113151

IUPAC1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESNc1ncc(Br)c(N2CCNC(=O)C23CCNCC3)c1Cl
InChIInChI=1S/C13H17BrClN5O/c14-8-7-19-11(16)9(15)10(8)20-6-5-18-12(21)13(20)1-3-17-4-2-13/h7,17H,1-6H2,(H2,16,19)(H,18,21)
InChIKeyKXZRNCHMYJVYEE-UHFFFAOYSA-N
MW374.67 g/mol
LogP1.14
Rot. Bonds1

About 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 90113151) has the molecular formula C13H17BrClN5O and a molecular weight of 374.67 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID90113151
Molecular FormulaC13H17BrClN5O
Molecular Weight374.67 g/mol
Exact Mass373.03
IUPAC Name1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESNc1ncc(Br)c(N2CCNC(=O)C23CCNCC3)c1Cl
InChIInChI=1S/C13H17BrClN5O/c14-8-7-19-11(16)9(15)10(8)20-6-5-18-12(21)13(20)1-3-17-4-2-13/h7,17H,1-6H2,(H2,16,19)(H,18,21)
InChIKeyKXZRNCHMYJVYEE-UHFFFAOYSA-N
XLogP1.14
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 90113151) is 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one is Nc1ncc(Br)c(N2CCNC(=O)C23CCNCC3)c1Cl.
What is the InChIKey of 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is KXZRNCHMYJVYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN5O/c14-8-7-19-11(16)9(15)10(8)20-6-5-18-12(21)13(20)1-3-17-4-2-13/h7,17H,1-6H2,(H2,16,19)(H,18,21).
What are the key properties of 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 374.67 g/mol, XLogP of 1.14, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromo-3-chloro-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 90113151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).