N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide

C17H17Cl2N7O2 — CID 90276806

IUPACN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCc1ncc(Cn2cc(CNC(=O)COc3ccc(Cl)cc3Cl)nn2)c(N)n1
InChIInChI=1S/C17H17Cl2N7O2/c1-10-21-5-11(17(20)23-10)7-26-8-13(24-25-26)6-22-16(27)9-28-15-3-2-12(18)4-14(15)19/h2-5,8H,6-7,9H2,1H3,(H,22,27)(H2,20,21,23)
InChIKeyJHWYQQPRKXVRGK-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.01
Rot. Bonds7

About N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide

N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 90276806) has the molecular formula C17H17Cl2N7O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID90276806
Molecular FormulaC17H17Cl2N7O2
Molecular Weight422.28 g/mol
Exact Mass421.08
IUPAC NameN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCc1ncc(Cn2cc(CNC(=O)COc3ccc(Cl)cc3Cl)nn2)c(N)n1
InChIInChI=1S/C17H17Cl2N7O2/c1-10-21-5-11(17(20)23-10)7-26-8-13(24-25-26)6-22-16(27)9-28-15-3-2-12(18)4-14(15)19/h2-5,8H,6-7,9H2,1H3,(H,22,27)(H2,20,21,23)
InChIKeyJHWYQQPRKXVRGK-UHFFFAOYSA-N
XLogP2.01
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (CID 90276806) is N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is Cc1ncc(Cn2cc(CNC(=O)COc3ccc(Cl)cc3Cl)nn2)c(N)n1.
What is the InChIKey of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is JHWYQQPRKXVRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N7O2/c1-10-21-5-11(17(20)23-10)7-26-8-13(24-25-26)6-22-16(27)9-28-15-3-2-12(18)4-14(15)19/h2-5,8H,6-7,9H2,1H3,(H,22,27)(H2,20,21,23).
What are the key properties of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 422.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 90276806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).