[3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate

C103H107Cl7F3N19O30 — CID 172963488

About [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate

[3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate (PubChem CID 172963488) has the molecular formula C103H107Cl7F3N19O30 and a molecular weight of 2396.26 g/mol. Its IUPAC name is [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate.

Molecular Properties

• Compound Name: [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate
• PubChem CID: 172963488
• Molecular Formula: C103H107Cl7F3N19O30
• Molecular Weight: 2396.26 g/mol
• Exact Mass: 2391.52
• IUPAC Name: [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate
• SMILES: CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)[nH]c3=O)ccc2Cl)=NO1.CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)ccc2Cl)=NO1.CC1(CO)CC(c2cc(N)ccc2Cl)=NO1.CC1(CO)CC(c2cc([N+](=O)[O-])ccc2Cl)=NO1.CCOC(=O)/C=C(/C)N.CN(C)c1nc(C(F)(F)F)cc(=O)o1.Cc1cc(=O)n(-c2ccc(Cl)c(C3=NOC(C)(CO)C3)c2)c(=O)n1C.O=Cc1cc([N+](=O)[O-])ccc1Cl.O=[N+]([O-])c1ccc(Cl)c(/C=N/O)c1
• InChI: InChI=1S/C19H20ClN3O5.C18H18ClN3O5.C17H18ClN3O4.C11H11ClN2O4.C11H13ClN2O2.C7H5ClN2O3.C7H4ClNO3.C7H7F3N2O2.C6H11NO2/c1-11-7-17(25)23(18(26)22(11)4)13-5-6-15(20)14(8-13)16-9-19(3,28-21-16)10-27-12(2)24;1-10-6-16(24)22(17(25)20-10)12-4-5-14(19)13(7-12)15-8-18(3,27-21-15)9-26-11(2)23;1-10-6-15(23)21(16(24)20(10)3)11-4-5-13(18)12(7-11)14-8-17(2,9-22)25-19-14;1-11(6-15)5-10(13-18-11)8-4-7(14(16)17)2-3-9(8)12;1-11(6-15)5-10(14-16-11)8-4-7(13)2-3-9(8)12;8-7-2-1-6(10(12)13)3-5(7)4-9-11;8-7-2-1-6(9(11)12)3-5(7)4-10;1-12(2)6-11-4(7(8,9)10)3-5(13)14-6;1-3-9-6(8)4-5(2)7/h5-8H,9-10H2,1-4H3;4-7H,8-9H2,1-3H3,(H,20,25);4-7,22H,8-9H2,1-3H3;2-4,15H,5-6H2,1H3;2-4,15H,5-6,13H2,1H3;1-4,11H;1-4H;3H,1-2H3;4H,3,7H2,1-2H3/b;;;;;9-4+;;;5-4-
• InChIKey: XTMXXFZABSYIIR-NDABQURXSA-N
• XLogP: 14.82
• TPSA: 667.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 23
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2396.26
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate?

The IUPAC name of [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate (CID 172963488) is [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate.

What is the SMILES notation for [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate?

The canonical SMILES for [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)[nH]c3=O)ccc2Cl)=NO1.CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)ccc2Cl)=NO1.CC1(CO)CC(c2cc(N)ccc2Cl)=NO1.CC1(CO)CC(c2cc([N+](=O)[O-])ccc2Cl)=NO1.CCOC(=O)/C=C(/C)N.CN(C)c1nc(C(F)(F)F)cc(=O)o1.Cc1cc(=O)n(-c2ccc(Cl)c(C3=NOC(C)(CO)C3)c2)c(=O)n1C.O=Cc1cc([N+](=O)[O-])ccc1Cl.O=[N+]([O-])c1ccc(Cl)c(/C=N/O)c1.

What is the InChIKey of [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate?

The InChIKey is XTMXXFZABSYIIR-NDABQURXSA-N. The full InChI is InChI=1S/C19H20ClN3O5.C18H18ClN3O5.C17H18ClN3O4.C11H11ClN2O4.C11H13ClN2O2.C7H5ClN2O3.C7H4ClNO3.C7H7F3N2O2.C6H11NO2/c1-11-7-17(25)23(18(26)22(11)4)13-5-6-15(20)14(8-13)16-9-19(3,28-21-16)10-27-12(2)24;1-10-6-16(24)22(17(25)20-10)12-4-5-14(19)13(7-12)15-8-18(3,27-21-15)9-26-11(2)23;1-10-6-15(23)21(16(24)20(10)3)11-4-5-13(18)12(7-11)14-8-17(2,9-22)25-19-14;1-11(6-15)5-10(13-18-11)8-4-7(14(16)17)2-3-9(8)12;1-11(6-15)5-10(14-16-11)8-4-7(13)2-3-9(8)12;8-7-2-1-6(10(12)13)3-5(7)4-9-11;8-7-2-1-6(9(11)12)3-5(7)4-10;1-12(2)6-11-4(7(8,9)10)3-5(13)14-6;1-3-9-6(8)4-5(2)7/h5-8H,9-10H2,1-4H3;4-7H,8-9H2,1-3H3,(H,20,25);4-7,22H,8-9H2,1-3H3;2-4,15H,5-6H2,1H3;2-4,15H,5-6,13H2,1H3;1-4,11H;1-4H;3H,1-2H3;4H,3,7H2,1-2H3/b;;;;;9-4+;;;5-4-.

What are the key properties of [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate?

[3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate has a molecular weight of 2396.26 g/mol, XLogP of 14.82, 23 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-amino-2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,6-dimethylpyrimidine-2,4-dione;[3-[2-chloro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate;2-chloro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine;[3-(2-chloro-5-nitrophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanol;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 172963488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).