ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate

C46H42ClN7O8 — CID 158204653

IUPACethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc[nH]c1=O.CCOC(=O)c1c(Cl)ncnc1-c1ccccc1.CCOC(=O)c1c(NOCc2ccccc2)ncnc1-c1ccccc1
InChIInChI=1S/C20H19N3O3.C13H11ClN2O2.C13H12N2O3/c1-2-25-20(24)17-18(16-11-7-4-8-12-16)21-14-22-19(17)23-26-13-15-9-5-3-6-10-15;1-2-18-13(17)10-11(15-8-16-12(10)14)9-6-4-3-5-7-9;1-2-18-13(17)10-11(14-8-15-12(10)16)9-6-4-3-5-7-9/h3-12,14H,2,13H2,1H3,(H,21,22,23);3-8H,2H2,1H3;3-8H,2H2,1H3,(H,14,15,16)
InChIKeyGBISASIZGKFARJ-UHFFFAOYSA-N
MW856.34 g/mol
LogP8.45
Rot. Bonds13

About ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate

ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate (PubChem CID 158204653) has the molecular formula C46H42ClN7O8 and a molecular weight of 856.34 g/mol. Its IUPAC name is ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
PubChem CID158204653
Molecular FormulaC46H42ClN7O8
Molecular Weight856.34 g/mol
Exact Mass855.28
IUPAC Nameethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc[nH]c1=O.CCOC(=O)c1c(Cl)ncnc1-c1ccccc1.CCOC(=O)c1c(NOCc2ccccc2)ncnc1-c1ccccc1
InChIInChI=1S/C20H19N3O3.C13H11ClN2O2.C13H12N2O3/c1-2-25-20(24)17-18(16-11-7-4-8-12-16)21-14-22-19(17)23-26-13-15-9-5-3-6-10-15;1-2-18-13(17)10-11(15-8-16-12(10)14)9-6-4-3-5-7-9;1-2-18-13(17)10-11(14-8-15-12(10)16)9-6-4-3-5-7-9/h3-12,14H,2,13H2,1H3,(H,21,22,23);3-8H,2H2,1H3;3-8H,2H2,1H3,(H,14,15,16)
InChIKeyGBISASIZGKFARJ-UHFFFAOYSA-N
XLogP8.45
TPSA197.47 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.34
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate (CID 158204653) is ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc[nH]c1=O.CCOC(=O)c1c(Cl)ncnc1-c1ccccc1.CCOC(=O)c1c(NOCc2ccccc2)ncnc1-c1ccccc1.
What is the InChIKey of ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The InChIKey is GBISASIZGKFARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.C13H11ClN2O2.C13H12N2O3/c1-2-25-20(24)17-18(16-11-7-4-8-12-16)21-14-22-19(17)23-26-13-15-9-5-3-6-10-15;1-2-18-13(17)10-11(15-8-16-12(10)14)9-6-4-3-5-7-9;1-2-18-13(17)10-11(14-8-15-12(10)16)9-6-4-3-5-7-9/h3-12,14H,2,13H2,1H3,(H,21,22,23);3-8H,2H2,1H3;3-8H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate has a molecular weight of 856.34 g/mol, XLogP of 8.45, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 158204653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).