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

C40H38FN9O6 — CID 70208190

IUPACethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1ccc(F)cc1.CCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O2.C20H19N5O4/c1-2-27-19(26)17-13-24-20(23-12-10-16-5-3-4-11-22-16)25-18(17)14-6-8-15(21)9-7-14;1-2-29-19(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/h3-9,11,13H,2,10,12H2,1H3,(H,23,24,25);3-8,10,12-13H,2,9,11H2,1H3,(H,22,23,24)
InChIKeyOKLQVYQXRZJVLW-UHFFFAOYSA-N
MW759.80 g/mol
LogP6.79
Rot. Bonds15

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

ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate (PubChem CID 70208190) has the molecular formula C40H38FN9O6 and a molecular weight of 759.80 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
PubChem CID70208190
Molecular FormulaC40H38FN9O6
Molecular Weight759.80 g/mol
Exact Mass759.29
IUPAC Nameethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1ccc(F)cc1.CCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O2.C20H19N5O4/c1-2-27-19(26)17-13-24-20(23-12-10-16-5-3-4-11-22-16)25-18(17)14-6-8-15(21)9-7-14;1-2-29-19(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/h3-9,11,13H,2,10,12H2,1H3,(H,23,24,25);3-8,10,12-13H,2,9,11H2,1H3,(H,22,23,24)
InChIKeyOKLQVYQXRZJVLW-UHFFFAOYSA-N
XLogP6.79
TPSA197.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.80
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate (CID 70208190) is ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1ccc(F)cc1.CCOC(=O)c1cnc(NCCc2ccccn2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
The InChIKey is OKLQVYQXRZJVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2.C20H19N5O4/c1-2-27-19(26)17-13-24-20(23-12-10-16-5-3-4-11-22-16)25-18(17)14-6-8-15(21)9-7-14;1-2-29-19(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/h3-9,11,13H,2,10,12H2,1H3,(H,23,24,25);3-8,10,12-13H,2,9,11H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-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 759.80 g/mol, XLogP of 6.79, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 70208190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).