3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane

C62H58BCl3F8N10O9 — CID 162233733

IUPAC3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane
SMILESC.COc1nc(Cl)cc(Cl)n1.COc1nc(Cl)cc(NCCc2ccc(F)cc2F)n1.COc1nc(NCCc2ccc(F)cc2F)cc(-c2cccc(C(=O)O)c2)n1.NCCc1ccc(F)cc1F.O=C(O)c1cccc(B(O)O)c1.[C-]#[N+]Cc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O3.C13H12ClF2N3O.C8H5F2N.C8H9F2N.C7H7BO4.C5H4Cl2N2O.CH4/c1-28-20-24-17(13-3-2-4-14(9-13)19(26)27)11-18(25-20)23-8-7-12-5-6-15(21)10-16(12)22;1-20-13-18-11(14)7-12(19-13)17-5-4-8-2-3-9(15)6-10(8)16;1-11-5-6-2-3-7(9)4-8(6)10;9-7-2-1-6(3-4-11)8(10)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12;1-10-5-8-3(6)2-4(7)9-5;/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H,23,24,25);2-3,6-7H,4-5H2,1H3,(H,17,18,19);2-4H,5H2;1-2,5H,3-4,11H2;1-4,11-12H,(H,9,10);2H,1H3;1H4
InChIKeyZVUCOZCAQNKNED-UHFFFAOYSA-N
MW1356.36 g/mol
LogP12.20
Rot. Bonds18

About 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane

3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane (PubChem CID 162233733) has the molecular formula C62H58BCl3F8N10O9 and a molecular weight of 1356.36 g/mol. Its IUPAC name is 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane.

Molecular Properties

Compound Name3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane
PubChem CID162233733
Molecular FormulaC62H58BCl3F8N10O9
Molecular Weight1356.36 g/mol
Exact Mass1354.34
IUPAC Name3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane
SMILESC.COc1nc(Cl)cc(Cl)n1.COc1nc(Cl)cc(NCCc2ccc(F)cc2F)n1.COc1nc(NCCc2ccc(F)cc2F)cc(-c2cccc(C(=O)O)c2)n1.NCCc1ccc(F)cc1F.O=C(O)c1cccc(B(O)O)c1.[C-]#[N+]Cc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O3.C13H12ClF2N3O.C8H5F2N.C8H9F2N.C7H7BO4.C5H4Cl2N2O.CH4/c1-28-20-24-17(13-3-2-4-14(9-13)19(26)27)11-18(25-20)23-8-7-12-5-6-15(21)10-16(12)22;1-20-13-18-11(14)7-12(19-13)17-5-4-8-2-3-9(15)6-10(8)16;1-11-5-6-2-3-7(9)4-8(6)10;9-7-2-1-6(3-4-11)8(10)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12;1-10-5-8-3(6)2-4(7)9-5;/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H,23,24,25);2-3,6-7H,4-5H2,1H3,(H,17,18,19);2-4H,5H2;1-2,5H,3-4,11H2;1-4,11-12H,(H,9,10);2H,1H3;1H4
InChIKeyZVUCOZCAQNKNED-UHFFFAOYSA-N
XLogP12.20
TPSA274.53 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001356.36
LogP ≤ 512.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane with MolForge

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Related Compounds

3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
3-{6-[2-(2-Chloro-6-fluoro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl]-benzoic acid
CID 57636021
3-[6-[2-(4-Fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 57636120
6-chloro-N-(4,4-difluorocyclohexyl)-4-isocyanopyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(6-methyl-2-pyridinyl)pyridine-4-carboxylic acid;[2-[(4,4-difluorocyclohexyl)amino]-6-(6-methyl-2-pyridinyl)-4-pyridinyl]methanol;N-(4,4-difluorocyclohexyl)-4-isocyano-6-(6-methyl-2-pyridinyl)pyridin-2-amine;tributyl-(6-methyl-2-pyridinyl)stannane
CID 159949288
3-[6-[2-(4-Chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11653867
3-[6-[2-(2,6-Dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 44204425
3-[6-[2-(4-Fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
CID 69066801
3-{6-[2-(2-Chloro-6-fluoro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid hydrochloride
CID 69069405
3-[6-[2-(4-Chlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
CID 69071308
4-Chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
CID 157180066
6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2-(4-fluorophenyl)ethanamine;3-[6-[2-(4-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;hydrochloride
CID 157589583
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-phenylbenzamide
CID 157795618

Frequently Asked Questions

What is the IUPAC name of 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane?
The IUPAC name of 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane (CID 162233733) is 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane.
What is the SMILES notation for 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane?
The canonical SMILES for 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane is C.COc1nc(Cl)cc(Cl)n1.COc1nc(Cl)cc(NCCc2ccc(F)cc2F)n1.COc1nc(NCCc2ccc(F)cc2F)cc(-c2cccc(C(=O)O)c2)n1.NCCc1ccc(F)cc1F.O=C(O)c1cccc(B(O)O)c1.[C-]#[N+]Cc1ccc(F)cc1F.
What is the InChIKey of 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane?
The InChIKey is ZVUCOZCAQNKNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3.C13H12ClF2N3O.C8H5F2N.C8H9F2N.C7H7BO4.C5H4Cl2N2O.CH4/c1-28-20-24-17(13-3-2-4-14(9-13)19(26)27)11-18(25-20)23-8-7-12-5-6-15(21)10-16(12)22;1-20-13-18-11(14)7-12(19-13)17-5-4-8-2-3-9(15)6-10(8)16;1-11-5-6-2-3-7(9)4-8(6)10;9-7-2-1-6(3-4-11)8(10)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12;1-10-5-8-3(6)2-4(7)9-5;/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H,23,24,25);2-3,6-7H,4-5H2,1H3,(H,17,18,19);2-4H,5H2;1-2,5H,3-4,11H2;1-4,11-12H,(H,9,10);2H,1H3;1H4.
What are the key properties of 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane?
3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane has a molecular weight of 1356.36 g/mol, XLogP of 12.20, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-boronobenzoic acid;6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine;4,6-dichloro-2-methoxypyrimidine;2,4-difluoro-1-(isocyanomethyl)benzene;2-(2,4-difluorophenyl)ethanamine;3-[6-[2-(2,4-difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid;methane is sourced from PubChem (CID 162233733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).