5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

C88H55Cl10F4N21O19 — CID 167559925

IUPAC5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cnc(=O)n(Cc3ccc(F)cc3)c2)c(Cl)c1.N#Cc1nn(-c2cc(Cl)c(Oc3cnc(=O)n(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O.Nc1cc(Cl)c(Oc2cnc(=O)n(Cc3ccc(F)cc3)c2)c(Cl)c1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c[nH]1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1Cc1ccc(F)cc1
InChIInChI=1S/C23H17Cl2FN6O5.C21H11Cl2FN6O4.C17H10Cl2FN3O4.C17H12Cl2FN3O2.C10H5Cl2N3O4/c1-2-36-23(35)29-21(33)19(9-27)31-30-15-7-17(24)20(18(25)8-15)37-16-10-28-22(34)32(12-16)11-13-3-5-14(26)6-4-13;22-15-5-13(30-21(33)27-19(31)17(7-25)28-30)6-16(23)18(15)34-14-8-26-20(32)29(10-14)9-11-1-3-12(24)4-2-11;18-14-5-12(23(25)26)6-15(19)16(14)27-13-7-21-17(24)22(9-13)8-10-1-3-11(20)4-2-10;18-14-5-12(21)6-15(19)16(14)25-13-7-22-17(24)23(9-13)8-10-1-3-11(20)4-2-10;11-7-1-5(15(17)18)2-8(12)9(7)19-6-3-13-10(16)14-4-6/h3-8,10,12,30H,2,11H2,1H3,(H,29,33,35);1-6,8,10H,9H2,(H,27,31,33);1-7,9H,8H2;1-7,9H,8,21H2;1-4H,(H,13,14,16)
InChIKeyDNALETCYXPKQIQ-UHFFFAOYSA-N
MW2141.06 g/mol
LogP18.06
Rot. Bonds25

About 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 167559925) has the molecular formula C88H55Cl10F4N21O19 and a molecular weight of 2141.06 g/mol. Its IUPAC name is 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Name5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID167559925
Molecular FormulaC88H55Cl10F4N21O19
Molecular Weight2141.06 g/mol
Exact Mass2135.08
IUPAC Name5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cnc(=O)n(Cc3ccc(F)cc3)c2)c(Cl)c1.N#Cc1nn(-c2cc(Cl)c(Oc3cnc(=O)n(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O.Nc1cc(Cl)c(Oc2cnc(=O)n(Cc3ccc(F)cc3)c2)c(Cl)c1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c[nH]1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1Cc1ccc(F)cc1
InChIInChI=1S/C23H17Cl2FN6O5.C21H11Cl2FN6O4.C17H10Cl2FN3O4.C17H12Cl2FN3O2.C10H5Cl2N3O4/c1-2-36-23(35)29-21(33)19(9-27)31-30-15-7-17(24)20(18(25)8-15)37-16-10-28-22(34)32(12-16)11-13-3-5-14(26)6-4-13;22-15-5-13(30-21(33)27-19(31)17(7-25)28-30)6-16(23)18(15)34-14-8-26-20(32)29(10-14)9-11-1-3-12(24)4-2-11;18-14-5-12(23(25)26)6-15(19)16(14)27-13-7-21-17(24)22(9-13)8-10-1-3-11(20)4-2-10;18-14-5-12(21)6-15(19)16(14)25-13-7-22-17(24)23(9-13)8-10-1-3-11(20)4-2-10;11-7-1-5(15(17)18)2-8(12)9(7)19-6-3-13-10(16)14-4-6/h3-8,10,12,30H,2,11H2,1H3,(H,29,33,35);1-6,8,10H,9H2,(H,27,31,33);1-7,9H,8H2;1-7,9H,8,21H2;1-4H,(H,13,14,16)
InChIKeyDNALETCYXPKQIQ-UHFFFAOYSA-N
XLogP18.06
TPSA538.88 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002141.06
LogP ≤ 518.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 167559925) is 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cnc(=O)n(Cc3ccc(F)cc3)c2)c(Cl)c1.N#Cc1nn(-c2cc(Cl)c(Oc3cnc(=O)n(Cc4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O.Nc1cc(Cl)c(Oc2cnc(=O)n(Cc3ccc(F)cc3)c2)c(Cl)c1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c[nH]1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1Cc1ccc(F)cc1.
What is the InChIKey of 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is DNALETCYXPKQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN6O5.C21H11Cl2FN6O4.C17H10Cl2FN3O4.C17H12Cl2FN3O2.C10H5Cl2N3O4/c1-2-36-23(35)29-21(33)19(9-27)31-30-15-7-17(24)20(18(25)8-15)37-16-10-28-22(34)32(12-16)11-13-3-5-14(26)6-4-13;22-15-5-13(30-21(33)27-19(31)17(7-25)28-30)6-16(23)18(15)34-14-8-26-20(32)29(10-14)9-11-1-3-12(24)4-2-11;18-14-5-12(23(25)26)6-15(19)16(14)27-13-7-21-17(24)22(9-13)8-10-1-3-11(20)4-2-10;18-14-5-12(21)6-15(19)16(14)25-13-7-22-17(24)23(9-13)8-10-1-3-11(20)4-2-10;11-7-1-5(15(17)18)2-8(12)9(7)19-6-3-13-10(16)14-4-6/h3-8,10,12,30H,2,11H2,1H3,(H,29,33,35);1-6,8,10H,9H2,(H,27,31,33);1-7,9H,8H2;1-7,9H,8,21H2;1-4H,(H,13,14,16).
What are the key properties of 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 2141.06 g/mol, XLogP of 18.06, 25 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2,6-dichlorophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;2-[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;5-(2,6-dichloro-4-nitrophenoxy)-1-[(4-fluorophenyl)methyl]pyrimidin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[(4-fluorophenyl)methyl]-2-oxopyrimidin-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 167559925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).