[6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride

C13H21ClN4O3 — CID 110179535

IUPAC[6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride
SMILESCCOC(=O)Nc1ccc([NH2+]CC2CCOC2)nc1N.[Cl-]
InChIInChI=1S/C13H20N4O3.ClH/c1-2-20-13(18)16-10-3-4-11(17-12(10)14)15-7-9-5-6-19-8-9;/h3-4,9H,2,5-8H2,1H3,(H,16,18)(H3,14,15,17);1H
InChIKeySQPYNEGNUPSOJQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP-2.53
Rot. Bonds5

About [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride

[6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride (PubChem CID 110179535) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride.

Molecular Properties

Compound Name[6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride
PubChem CID110179535
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name[6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride
SMILESCCOC(=O)Nc1ccc([NH2+]CC2CCOC2)nc1N.[Cl-]
InChIInChI=1S/C13H20N4O3.ClH/c1-2-20-13(18)16-10-3-4-11(17-12(10)14)15-7-9-5-6-19-8-9;/h3-4,9H,2,5-8H2,1H3,(H,16,18)(H3,14,15,17);1H
InChIKeySQPYNEGNUPSOJQ-UHFFFAOYSA-N
XLogP-2.53
TPSA103.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 5-2.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride?
The IUPAC name of [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride (CID 110179535) is [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride.
What is the SMILES notation for [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride?
The canonical SMILES for [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride is CCOC(=O)Nc1ccc([NH2+]CC2CCOC2)nc1N.[Cl-].
What is the InChIKey of [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride?
The InChIKey is SQPYNEGNUPSOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c1-2-20-13(18)16-10-3-4-11(17-12(10)14)15-7-9-5-6-19-8-9;/h3-4,9H,2,5-8H2,1H3,(H,16,18)(H3,14,15,17);1H.
What are the key properties of [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride?
[6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride has a molecular weight of 316.79 g/mol, XLogP of -2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(ethoxycarbonylamino)-2-pyridinyl]-(oxolan-3-ylmethyl)azanium chloride is sourced from PubChem (CID 110179535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).