ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate

C20H20N6O4 — CID 22142670

IUPACethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O4/c1-2-30-19(27)16-13-24-20(23-11-10-22-17-8-3-4-9-21-17)25-18(16)14-6-5-7-15(12-14)26(28)29/h3-9,12-13H,2,10-11H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyKNIGFQODIAJVGP-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.15
Rot. Bonds9

About ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate

ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142670) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate
PubChem CID22142670
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Nameethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O4/c1-2-30-19(27)16-13-24-20(23-11-10-22-17-8-3-4-9-21-17)25-18(16)14-6-5-7-15(12-14)26(28)29/h3-9,12-13H,2,10-11H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyKNIGFQODIAJVGP-UHFFFAOYSA-N
XLogP3.15
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate (CID 22142670) is ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
The InChIKey is KNIGFQODIAJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-2-30-19(27)16-13-24-20(23-11-10-22-17-8-3-4-9-21-17)25-18(16)14-6-5-7-15(12-14)26(28)29/h3-9,12-13H,2,10-11H2,1H3,(H,21,22)(H,23,24,25).
What are the key properties of ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate has a molecular weight of 408.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).