ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate

C20H19N5O4 — CID 22142416

IUPACethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O4/c1-2-29-19(26)17-13-23-20(22-11-9-15-7-3-4-10-21-15)24-18(17)14-6-5-8-16(12-14)25(27)28/h3-8,10,12-13H,2,9,11H2,1H3,(H,22,23,24)
InChIKeyLXFLKVXHZMMLQA-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.28
Rot. Bonds8

About ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate

ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate (PubChem CID 22142416) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
PubChem CID22142416
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Nameethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O4/c1-2-29-19(26)17-13-23-20(22-11-9-15-7-3-4-10-21-15)24-18(17)14-6-5-8-16(12-14)25(27)28/h3-8,10,12-13H,2,9,11H2,1H3,(H,22,23,24)
InChIKeyLXFLKVXHZMMLQA-UHFFFAOYSA-N
XLogP3.28
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate (CID 22142416) is ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The InChIKey is LXFLKVXHZMMLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-2-29-19(26)17-13-23-20(22-11-9-15-7-3-4-10-21-15)24-18(17)14-6-5-8-16(12-14)25(27)28/h3-8,10,12-13H,2,9,11H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 22142416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).