methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate

C16H20N6O5 — CID 68509371

IUPACmethyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ncc(C)c(OC)c1C)c1nc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O5/c1-9-5-18-11(10(2)14(9)27-4)7-21(8-13(23)26-3)15-12(22(24)25)6-19-16(17)20-15/h5-6H,7-8H2,1-4H3,(H2,17,19,20)
InChIKeyFQUYHNJOHKOERU-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.17
Rot. Bonds7

About methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate

methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate (PubChem CID 68509371) has the molecular formula C16H20N6O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate
PubChem CID68509371
Molecular FormulaC16H20N6O5
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Namemethyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ncc(C)c(OC)c1C)c1nc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O5/c1-9-5-18-11(10(2)14(9)27-4)7-21(8-13(23)26-3)15-12(22(24)25)6-19-16(17)20-15/h5-6H,7-8H2,1-4H3,(H2,17,19,20)
InChIKeyFQUYHNJOHKOERU-UHFFFAOYSA-N
XLogP1.17
TPSA146.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate (CID 68509371) is methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate is COC(=O)CN(Cc1ncc(C)c(OC)c1C)c1nc(N)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate?
The InChIKey is FQUYHNJOHKOERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5/c1-9-5-18-11(10(2)14(9)27-4)7-21(8-13(23)26-3)15-12(22(24)25)6-19-16(17)20-15/h5-6H,7-8H2,1-4H3,(H2,17,19,20).
What are the key properties of methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate?
methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate has a molecular weight of 376.37 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-5-nitropyrimidin-4-yl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]acetate is sourced from PubChem (CID 68509371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).