1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea

C62H64Cl2F16N22O4 — CID 158974891

IUPAC1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(N)c(F)c(C(F)(F)F)n2)cc1.Cc1ccc(NC(=O)Nc2nc(N)c(F)c(C(F)(F)F)n2)cc1Cl.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H21ClF4N6O.C18H22F4N6O.C13H10ClF4N5O.C13H11F4N5O/c1-10-5-6-11(9-12(10)19)25-17(30)28-16-26-14(18(21,22)23)13(20)15(27-16)24-7-4-8-29(2)3;1-11-5-7-12(8-6-11)24-17(29)27-16-25-14(18(20,21)22)13(19)15(26-16)23-9-4-10-28(2)3;1-5-2-3-6(4-7(5)14)20-12(24)23-11-21-9(13(16,17)18)8(15)10(19)22-11;1-6-2-4-7(5-3-6)19-12(23)22-11-20-9(13(15,16)17)8(14)10(18)21-11/h5-6,9H,4,7-8H2,1-3H3,(H3,24,25,26,27,28,30);5-8H,4,9-10H2,1-3H3,(H3,23,24,25,26,27,29);2-4H,1H3,(H4,19,20,21,22,23,24);2-5H,1H3,(H4,18,19,20,21,22,23)
InChIKeyJOGPJLVKERKIIM-UHFFFAOYSA-N
MW1556.22 g/mol
LogP15.55
Rot. Bonds18

About 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea

1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea (PubChem CID 158974891) has the molecular formula C62H64Cl2F16N22O4 and a molecular weight of 1556.22 g/mol. Its IUPAC name is 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
PubChem CID158974891
Molecular FormulaC62H64Cl2F16N22O4
Molecular Weight1556.22 g/mol
Exact Mass1554.46
IUPAC Name1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(N)c(F)c(C(F)(F)F)n2)cc1.Cc1ccc(NC(=O)Nc2nc(N)c(F)c(C(F)(F)F)n2)cc1Cl.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H21ClF4N6O.C18H22F4N6O.C13H10ClF4N5O.C13H11F4N5O/c1-10-5-6-11(9-12(10)19)25-17(30)28-16-26-14(18(21,22)23)13(20)15(27-16)24-7-4-8-29(2)3;1-11-5-7-12(8-6-11)24-17(29)27-16-25-14(18(20,21)22)13(19)15(26-16)23-9-4-10-28(2)3;1-5-2-3-6(4-7(5)14)20-12(24)23-11-21-9(13(16,17)18)8(15)10(19)22-11;1-6-2-4-7(5-3-6)19-12(23)22-11-20-9(13(15,16)17)8(14)10(18)21-11/h5-6,9H,4,7-8H2,1-3H3,(H3,24,25,26,27,28,30);5-8H,4,9-10H2,1-3H3,(H3,23,24,25,26,27,29);2-4H,1H3,(H4,19,20,21,22,23,24);2-5H,1H3,(H4,18,19,20,21,22,23)
InChIKeyJOGPJLVKERKIIM-UHFFFAOYSA-N
XLogP15.55
TPSA350.22 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.22
LogP ≤ 515.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea with MolForge

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Related Compounds

1-[4-[[4-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,5-dichlorophenyl)urea
CID 46853505
1-[4-[[4-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea
CID 46853821
1-[4-(2,6-Dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67697668
1-[4-[(5-Chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea
CID 90077080
1-[4-Amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(6-methylnaphthalen-2-yl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(6-methylnaphthalen-2-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea
CID 157183505
1-(4-Chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea
CID 157311774
4-Chloro-6-methylpyrimidin-2-amine;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene
CID 157652236
1-(4-Chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
CID 157735575
1-[4-(butylamino)-6-methylpyrimidin-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate
CID 157943057
1-(4-chloro-6-methylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea;N-dimethyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]boronamidic acid
CID 158055747
1-(3-Chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 158974895
1-(4-Chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 159215857

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea (CID 158974891) is 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nc(N)c(F)c(C(F)(F)F)n2)cc1.Cc1ccc(NC(=O)Nc2nc(N)c(F)c(C(F)(F)F)n2)cc1Cl.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)c(F)c(C(F)(F)F)n2)cc1Cl.
What is the InChIKey of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
The InChIKey is JOGPJLVKERKIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF4N6O.C18H22F4N6O.C13H10ClF4N5O.C13H11F4N5O/c1-10-5-6-11(9-12(10)19)25-17(30)28-16-26-14(18(21,22)23)13(20)15(27-16)24-7-4-8-29(2)3;1-11-5-7-12(8-6-11)24-17(29)27-16-25-14(18(20,21)22)13(19)15(26-16)23-9-4-10-28(2)3;1-5-2-3-6(4-7(5)14)20-12(24)23-11-21-9(13(16,17)18)8(15)10(19)22-11;1-6-2-4-7(5-3-6)19-12(23)22-11-20-9(13(15,16)17)8(14)10(18)21-11/h5-6,9H,4,7-8H2,1-3H3,(H3,24,25,26,27,28,30);5-8H,4,9-10H2,1-3H3,(H3,23,24,25,26,27,29);2-4H,1H3,(H4,19,20,21,22,23,24);2-5H,1H3,(H4,18,19,20,21,22,23).
What are the key properties of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 1556.22 g/mol, XLogP of 15.55, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-chloro-4-methylphenyl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea;1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 158974891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).