[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate

C17H16ClN7O5 — CID 90276808

IUPAC[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate
SMILESCc1ncc(Cn2cc(COC(=O)COc3ccc([N+](=O)[O-])cc3Cl)nn2)c(N)n1
InChIInChI=1S/C17H16ClN7O5/c1-10-20-5-11(17(19)21-10)6-24-7-12(22-23-24)8-30-16(26)9-29-15-3-2-13(25(27)28)4-14(15)18/h2-5,7H,6,8-9H2,1H3,(H2,19,20,21)
InChIKeyULAORIFXMFIBAW-UHFFFAOYSA-N
MW433.81 g/mol
LogP1.69
Rot. Bonds8

About [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate

[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate (PubChem CID 90276808) has the molecular formula C17H16ClN7O5 and a molecular weight of 433.81 g/mol. Its IUPAC name is [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate
PubChem CID90276808
Molecular FormulaC17H16ClN7O5
Molecular Weight433.81 g/mol
Exact Mass433.09
IUPAC Name[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate
SMILESCc1ncc(Cn2cc(COC(=O)COc3ccc([N+](=O)[O-])cc3Cl)nn2)c(N)n1
InChIInChI=1S/C17H16ClN7O5/c1-10-20-5-11(17(19)21-10)6-24-7-12(22-23-24)8-30-16(26)9-29-15-3-2-13(25(27)28)4-14(15)18/h2-5,7H,6,8-9H2,1H3,(H2,19,20,21)
InChIKeyULAORIFXMFIBAW-UHFFFAOYSA-N
XLogP1.69
TPSA161.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.81
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate?
The IUPAC name of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate (CID 90276808) is [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate.
What is the SMILES notation for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate?
The canonical SMILES for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate is Cc1ncc(Cn2cc(COC(=O)COc3ccc([N+](=O)[O-])cc3Cl)nn2)c(N)n1.
What is the InChIKey of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate?
The InChIKey is ULAORIFXMFIBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O5/c1-10-20-5-11(17(19)21-10)6-24-7-12(22-23-24)8-30-16(26)9-29-15-3-2-13(25(27)28)4-14(15)18/h2-5,7H,6,8-9H2,1H3,(H2,19,20,21).
What are the key properties of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate?
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate has a molecular weight of 433.81 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate is sourced from PubChem (CID 90276808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).