N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide

C16H15ClIN7O — CID 90276786

IUPACN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide
SMILESCc1ncc(Cn2nnc(CNC(=O)c3ccc(Cl)cc3)c2I)c(N)n1
InChIInChI=1S/C16H15ClIN7O/c1-9-20-6-11(15(19)22-9)8-25-14(18)13(23-24-25)7-21-16(26)10-2-4-12(17)5-3-10/h2-6H,7-8H2,1H3,(H,21,26)(H2,19,20,22)
InChIKeyGGSJLXNLFIUKFD-UHFFFAOYSA-N
MW483.70 g/mol
LogP2.20
Rot. Bonds5

About N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide

N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide (PubChem CID 90276786) has the molecular formula C16H15ClIN7O and a molecular weight of 483.70 g/mol. Its IUPAC name is N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide
PubChem CID90276786
Molecular FormulaC16H15ClIN7O
Molecular Weight483.70 g/mol
Exact Mass483.01
IUPAC NameN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide
SMILESCc1ncc(Cn2nnc(CNC(=O)c3ccc(Cl)cc3)c2I)c(N)n1
InChIInChI=1S/C16H15ClIN7O/c1-9-20-6-11(15(19)22-9)8-25-14(18)13(23-24-25)7-21-16(26)10-2-4-12(17)5-3-10/h2-6H,7-8H2,1H3,(H,21,26)(H2,19,20,22)
InChIKeyGGSJLXNLFIUKFD-UHFFFAOYSA-N
XLogP2.20
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide?
The IUPAC name of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide (CID 90276786) is N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide is Cc1ncc(Cn2nnc(CNC(=O)c3ccc(Cl)cc3)c2I)c(N)n1.
What is the InChIKey of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide?
The InChIKey is GGSJLXNLFIUKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClIN7O/c1-9-20-6-11(15(19)22-9)8-25-14(18)13(23-24-25)7-21-16(26)10-2-4-12(17)5-3-10/h2-6H,7-8H2,1H3,(H,21,26)(H2,19,20,22).
What are the key properties of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide?
N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide has a molecular weight of 483.70 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 90276786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).