ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate

C63H73ClFN13O19 — CID 160833820

IUPACethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate
SMILESCCOC(=O)c1cc(F)ccc1[N+](=O)[O-].CCOC(=O)c1cc(N2CCOCC2)ccc1N.CCOC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-].COC(=O)Nc1nc(Cl)c2cc(N3CCOCC3)ccc2n1.COC(=O)Nc1nc2ccc(N3CCOCC3)cc2c(=O)[nH]1
InChIInChI=1S/C14H15ClN4O3.C14H16N4O4.C13H16N2O5.C13H18N2O3.C9H8FNO4/c1-21-14(20)18-13-16-11-3-2-9(8-10(11)12(15)17-13)19-4-6-22-7-5-19;1-21-14(20)17-13-15-11-3-2-9(8-10(11)12(19)16-13)18-4-6-22-7-5-18;1-2-20-13(16)11-9-10(3-4-12(11)15(17)18)14-5-7-19-8-6-14;1-2-18-13(16)11-9-10(3-4-12(11)14)15-5-7-17-8-6-15;1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h2-3,8H,4-7H2,1H3,(H,16,17,18,20);2-3,8H,4-7H2,1H3,(H2,15,16,17,19,20);3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8,14H2,1H3;3-5H,2H2,1H3
InChIKeySHDNVYYKJPGMBH-UHFFFAOYSA-N
MW1370.80 g/mol
LogP8.04
Rot. Bonds14

About ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate

ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate (PubChem CID 160833820) has the molecular formula C63H73ClFN13O19 and a molecular weight of 1370.80 g/mol. Its IUPAC name is ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate.

Molecular Properties

Compound Nameethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate
PubChem CID160833820
Molecular FormulaC63H73ClFN13O19
Molecular Weight1370.80 g/mol
Exact Mass1369.48
IUPAC Nameethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate
SMILESCCOC(=O)c1cc(F)ccc1[N+](=O)[O-].CCOC(=O)c1cc(N2CCOCC2)ccc1N.CCOC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-].COC(=O)Nc1nc(Cl)c2cc(N3CCOCC3)ccc2n1.COC(=O)Nc1nc2ccc(N3CCOCC3)cc2c(=O)[nH]1
InChIInChI=1S/C14H15ClN4O3.C14H16N4O4.C13H16N2O5.C13H18N2O3.C9H8FNO4/c1-21-14(20)18-13-16-11-3-2-9(8-10(11)12(15)17-13)19-4-6-22-7-5-19;1-21-14(20)17-13-15-11-3-2-9(8-10(11)12(19)16-13)18-4-6-22-7-5-18;1-2-20-13(16)11-9-10(3-4-12(11)15(17)18)14-5-7-19-8-6-14;1-2-18-13(16)11-9-10(3-4-12(11)14)15-5-7-17-8-6-15;1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h2-3,8H,4-7H2,1H3,(H,16,17,18,20);2-3,8H,4-7H2,1H3,(H2,15,16,17,19,20);3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8,14H2,1H3;3-5H,2H2,1H3
InChIKeySHDNVYYKJPGMBH-UHFFFAOYSA-N
XLogP8.04
TPSA389.27 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.80
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate?
The IUPAC name of ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate (CID 160833820) is ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate.
What is the SMILES notation for ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate?
The canonical SMILES for ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate is CCOC(=O)c1cc(F)ccc1[N+](=O)[O-].CCOC(=O)c1cc(N2CCOCC2)ccc1N.CCOC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-].COC(=O)Nc1nc(Cl)c2cc(N3CCOCC3)ccc2n1.COC(=O)Nc1nc2ccc(N3CCOCC3)cc2c(=O)[nH]1.
What is the InChIKey of ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate?
The InChIKey is SHDNVYYKJPGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3.C14H16N4O4.C13H16N2O5.C13H18N2O3.C9H8FNO4/c1-21-14(20)18-13-16-11-3-2-9(8-10(11)12(15)17-13)19-4-6-22-7-5-19;1-21-14(20)17-13-15-11-3-2-9(8-10(11)12(19)16-13)18-4-6-22-7-5-18;1-2-20-13(16)11-9-10(3-4-12(11)15(17)18)14-5-7-19-8-6-14;1-2-18-13(16)11-9-10(3-4-12(11)14)15-5-7-17-8-6-15;1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h2-3,8H,4-7H2,1H3,(H,16,17,18,20);2-3,8H,4-7H2,1H3,(H2,15,16,17,19,20);3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8,14H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate?
ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate has a molecular weight of 1370.80 g/mol, XLogP of 8.04, 14 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-morpholin-4-ylbenzoate;ethyl 5-fluoro-2-nitrobenzoate;ethyl 5-morpholin-4-yl-2-nitrobenzoate;methyl N-(4-chloro-6-morpholin-4-ylquinazolin-2-yl)carbamate;methyl N-(6-morpholin-4-yl-4-oxo-3H-quinazolin-2-yl)carbamate is sourced from PubChem (CID 160833820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).