(6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane

C17H25N5O4 — CID 164909077

IUPAC(6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane
SMILESCC.COC(=O)Oc1cc(N)c(NC(C)=O)nc1N.Nc1ccccc1
InChIInChI=1S/C9H12N4O4.C6H7N.C2H6/c1-4(14)12-8-5(10)3-6(7(11)13-8)17-9(15)16-2;7-6-4-2-1-3-5-6;1-2/h3H,10H2,1-2H3,(H3,11,12,13,14);1-5H,7H2;1-2H3
InChIKeyIRUVPTZKXYAPRO-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.64
Rot. Bonds2

About (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane

(6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane (PubChem CID 164909077) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane.

Molecular Properties

Compound Name(6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane
PubChem CID164909077
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name(6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane
SMILESCC.COC(=O)Oc1cc(N)c(NC(C)=O)nc1N.Nc1ccccc1
InChIInChI=1S/C9H12N4O4.C6H7N.C2H6/c1-4(14)12-8-5(10)3-6(7(11)13-8)17-9(15)16-2;7-6-4-2-1-3-5-6;1-2/h3H,10H2,1-2H3,(H3,11,12,13,14);1-5H,7H2;1-2H3
InChIKeyIRUVPTZKXYAPRO-UHFFFAOYSA-N
XLogP2.64
TPSA155.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane?
The IUPAC name of (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane (CID 164909077) is (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane.
What is the SMILES notation for (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane?
The canonical SMILES for (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane is CC.COC(=O)Oc1cc(N)c(NC(C)=O)nc1N.Nc1ccccc1.
What is the InChIKey of (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane?
The InChIKey is IRUVPTZKXYAPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4.C6H7N.C2H6/c1-4(14)12-8-5(10)3-6(7(11)13-8)17-9(15)16-2;7-6-4-2-1-3-5-6;1-2/h3H,10H2,1-2H3,(H3,11,12,13,14);1-5H,7H2;1-2H3.
What are the key properties of (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane?
(6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane has a molecular weight of 363.42 g/mol, XLogP of 2.64, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetamido-2,5-diamino-3-pyridinyl) methyl carbonate;aniline;ethane is sourced from PubChem (CID 164909077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).