ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate

C14H15N5O4 — CID 127050100

IUPACethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-2-23-12(20)9-15-13-11(19(21)22)8-16-14(18-13)17-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,15,16,17,18)
InChIKeyUNBMWGBIKBKFCQ-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.10
Rot. Bonds7

About ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate

ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate (PubChem CID 127050100) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate
PubChem CID127050100
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-2-23-12(20)9-15-13-11(19(21)22)8-16-14(18-13)17-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,15,16,17,18)
InChIKeyUNBMWGBIKBKFCQ-UHFFFAOYSA-N
XLogP2.10
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate (CID 127050100) is ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate is CCOC(=O)CNc1nc(Nc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate?
The InChIKey is UNBMWGBIKBKFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-2-23-12(20)9-15-13-11(19(21)22)8-16-14(18-13)17-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,15,16,17,18).
What are the key properties of ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate?
ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate has a molecular weight of 317.31 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)amino]acetate is sourced from PubChem (CID 127050100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).