5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane

C16H20ClN5O — CID 143249079

IUPAC5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane
SMILESCC.Cc1ncnc(N)c1/C=N/Cc1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C14H14ClN5O.C2H6/c1-8-11(13(16)20-7-19-8)6-18-5-9-2-3-12(15)10(4-9)14(17)21;1-2/h2-4,6-7H,5H2,1H3,(H2,17,21)(H2,16,19,20);1-2H3/b18-6+;
InChIKeyORUWAUOHVCLZHZ-TWFGXWKLSA-N
MW333.82 g/mol
LogP2.76
Rot. Bonds4

About 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane

5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane (PubChem CID 143249079) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane.

Molecular Properties

Compound Name5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane
PubChem CID143249079
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane
SMILESCC.Cc1ncnc(N)c1/C=N/Cc1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C14H14ClN5O.C2H6/c1-8-11(13(16)20-7-19-8)6-18-5-9-2-3-12(15)10(4-9)14(17)21;1-2/h2-4,6-7H,5H2,1H3,(H2,17,21)(H2,16,19,20);1-2H3/b18-6+;
InChIKeyORUWAUOHVCLZHZ-TWFGXWKLSA-N
XLogP2.76
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane?
The IUPAC name of 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane (CID 143249079) is 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane.
What is the SMILES notation for 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane?
The canonical SMILES for 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane is CC.Cc1ncnc(N)c1/C=N/Cc1ccc(Cl)c(C(N)=O)c1.
What is the InChIKey of 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane?
The InChIKey is ORUWAUOHVCLZHZ-TWFGXWKLSA-N. The full InChI is InChI=1S/C14H14ClN5O.C2H6/c1-8-11(13(16)20-7-19-8)6-18-5-9-2-3-12(15)10(4-9)14(17)21;1-2/h2-4,6-7H,5H2,1H3,(H2,17,21)(H2,16,19,20);1-2H3/b18-6+;.
What are the key properties of 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane?
5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane has a molecular weight of 333.82 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-2-chlorobenzamide;ethane is sourced from PubChem (CID 143249079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).