4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile

C90H54ClF8N21O12 — CID 158058438

IUPAC4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESC=CCOc1ccc(-c2nc[nH]c(=O)c2C#N)cc1.COC(=O)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1.N#Cc1c(-c2cc(C(F)(F)F)ccc2F)nc[nH]c1=O.N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc[nH]c1=O.N#Cc1c(-c2ccc(F)c(Cl)c2)nc[nH]c1=O.N#Cc1c(-c2ccc(OC(F)(F)F)cc2)nc[nH]c1=O.N#Cc1c(-c2cccc(O)c2)nc[nH]c1=O
InChIInChI=1S/C17H11N3O.C14H11N3O2.C13H9N3O3.C12H5F4N3O.C12H6F3N3O2.C11H5ClFN3O.C11H7N3O2/c18-10-15-16(19-11-20-17(15)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-2-7-19-11-5-3-10(4-6-11)13-12(8-15)14(18)17-9-16-13;1-19-13(18)9-4-2-8(3-5-9)11-10(6-14)12(17)16-7-15-11;13-9-2-1-6(12(14,15)16)3-7(9)10-8(4-17)11(20)19-5-18-10;13-12(14,15)20-8-3-1-7(2-4-8)10-9(5-16)11(19)18-6-17-10;12-8-3-6(1-2-9(8)13)10-7(4-14)11(17)16-5-15-10;12-5-9-10(13-6-14-11(9)16)7-2-1-3-8(15)4-7/h1-9,11H,(H,19,20,21);2-6,9H,1,7H2,(H,16,17,18);2-5,7H,1H3,(H,15,16,17);1-3,5H,(H,18,19,20);1-4,6H,(H,17,18,19);1-3,5H,(H,15,16,17);1-4,6,15H,(H,13,14,16)
InChIKeyFKIVZBBTPJIQKS-UHFFFAOYSA-N
MW1808.99 g/mol
LogP13.73
Rot. Bonds13

About 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile

4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 158058438) has the molecular formula C90H54ClF8N21O12 and a molecular weight of 1808.99 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID158058438
Molecular FormulaC90H54ClF8N21O12
Molecular Weight1808.99 g/mol
Exact Mass1807.38
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESC=CCOc1ccc(-c2nc[nH]c(=O)c2C#N)cc1.COC(=O)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1.N#Cc1c(-c2cc(C(F)(F)F)ccc2F)nc[nH]c1=O.N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc[nH]c1=O.N#Cc1c(-c2ccc(F)c(Cl)c2)nc[nH]c1=O.N#Cc1c(-c2ccc(OC(F)(F)F)cc2)nc[nH]c1=O.N#Cc1c(-c2cccc(O)c2)nc[nH]c1=O
InChIInChI=1S/C17H11N3O.C14H11N3O2.C13H9N3O3.C12H5F4N3O.C12H6F3N3O2.C11H5ClFN3O.C11H7N3O2/c18-10-15-16(19-11-20-17(15)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-2-7-19-11-5-3-10(4-6-11)13-12(8-15)14(18)17-9-16-13;1-19-13(18)9-4-2-8(3-5-9)11-10(6-14)12(17)16-7-15-11;13-9-2-1-6(12(14,15)16)3-7(9)10-8(4-17)11(20)19-5-18-10;13-12(14,15)20-8-3-1-7(2-4-8)10-9(5-16)11(19)18-6-17-10;12-8-3-6(1-2-9(8)13)10-7(4-14)11(17)16-5-15-10;12-5-9-10(13-6-14-11(9)16)7-2-1-3-8(15)4-7/h1-9,11H,(H,19,20,21);2-6,9H,1,7H2,(H,16,17,18);2-5,7H,1H3,(H,15,16,17);1-3,5H,(H,18,19,20);1-4,6H,(H,17,18,19);1-3,5H,(H,15,16,17);1-4,6,15H,(H,13,14,16)
InChIKeyFKIVZBBTPJIQKS-UHFFFAOYSA-N
XLogP13.73
TPSA551.77 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001808.99
LogP ≤ 513.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile (CID 158058438) is 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile is C=CCOc1ccc(-c2nc[nH]c(=O)c2C#N)cc1.COC(=O)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1.N#Cc1c(-c2cc(C(F)(F)F)ccc2F)nc[nH]c1=O.N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc[nH]c1=O.N#Cc1c(-c2ccc(F)c(Cl)c2)nc[nH]c1=O.N#Cc1c(-c2ccc(OC(F)(F)F)cc2)nc[nH]c1=O.N#Cc1c(-c2cccc(O)c2)nc[nH]c1=O.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is FKIVZBBTPJIQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O.C14H11N3O2.C13H9N3O3.C12H5F4N3O.C12H6F3N3O2.C11H5ClFN3O.C11H7N3O2/c18-10-15-16(19-11-20-17(15)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-2-7-19-11-5-3-10(4-6-11)13-12(8-15)14(18)17-9-16-13;1-19-13(18)9-4-2-8(3-5-9)11-10(6-14)12(17)16-7-15-11;13-9-2-1-6(12(14,15)16)3-7(9)10-8(4-17)11(20)19-5-18-10;13-12(14,15)20-8-3-1-7(2-4-8)10-9(5-16)11(19)18-6-17-10;12-8-3-6(1-2-9(8)13)10-7(4-14)11(17)16-5-15-10;12-5-9-10(13-6-14-11(9)16)7-2-1-3-8(15)4-7/h1-9,11H,(H,19,20,21);2-6,9H,1,7H2,(H,16,17,18);2-5,7H,1H3,(H,15,16,17);1-3,5H,(H,18,19,20);1-4,6H,(H,17,18,19);1-3,5H,(H,15,16,17);1-4,6,15H,(H,13,14,16).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile?
4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 1808.99 g/mol, XLogP of 13.73, 13 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile;4-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile;methyl 4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)benzoate;6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-(4-prop-2-enoxyphenyl)-1H-pyrimidine-5-carbonitrile;6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 158058438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).