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

C31H34BClF6N10O3 — CID 158055747

IUPAC1-(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
SMILESCB(O)N(C)CCCNc1cc(C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1.Cc1cc(Cl)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H24BF3N6O2.C13H10ClF3N4O/c1-12-10-15(23-8-5-9-28(3)19(2)30)26-16(24-12)27-17(29)25-14-7-4-6-13(11-14)18(20,21)22;1-7-5-10(14)20-11(18-7)21-12(22)19-9-4-2-3-8(6-9)13(15,16)17/h4,6-7,10-11,30H,5,8-9H2,1-3H3,(H3,23,24,25,26,27,29);2-6H,1H3,(H2,18,19,20,21,22)
InChIKeyFKALDPGEMXQFPC-UHFFFAOYSA-N
MW754.93 g/mol
LogP7.39
Rot. Bonds10

About 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

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 (PubChem CID 158055747) has the molecular formula C31H34BClF6N10O3 and a molecular weight of 754.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158055747
Molecular FormulaC31H34BClF6N10O3
Molecular Weight754.93 g/mol
Exact Mass754.25
IUPAC Name1-(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
SMILESCB(O)N(C)CCCNc1cc(C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1.Cc1cc(Cl)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H24BF3N6O2.C13H10ClF3N4O/c1-12-10-15(23-8-5-9-28(3)19(2)30)26-16(24-12)27-17(29)25-14-7-4-6-13(11-14)18(20,21)22;1-7-5-10(14)20-11(18-7)21-12(22)19-9-4-2-3-8(6-9)13(15,16)17/h4,6-7,10-11,30H,5,8-9H2,1-3H3,(H3,23,24,25,26,27,29);2-6H,1H3,(H2,18,19,20,21,22)
InChIKeyFKALDPGEMXQFPC-UHFFFAOYSA-N
XLogP7.39
TPSA169.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 57.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674989
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70675477
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524010
N-(3-chloro-4-fluorophenyl)-4-[ethyl(methyl)amino]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42666262
N-(3-chloro-4-fluorophenyl)-4-[5-ethyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 45959350
4-(2-chloropyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine
CID 19711148
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-(4-chlorophenyl)urea
CID 46853525
1-[4-[[4-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3-chlorophenyl)urea
CID 46853821
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70673956
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
CID 118364641
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]pyrimidin-2-yl]urea
CID 122507225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB(O)N(C)CCCNc1cc(C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1.Cc1cc(Cl)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 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?
The InChIKey is FKALDPGEMXQFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BF3N6O2.C13H10ClF3N4O/c1-12-10-15(23-8-5-9-28(3)19(2)30)26-16(24-12)27-17(29)25-14-7-4-6-13(11-14)18(20,21)22;1-7-5-10(14)20-11(18-7)21-12(22)19-9-4-2-3-8(6-9)13(15,16)17/h4,6-7,10-11,30H,5,8-9H2,1-3H3,(H3,23,24,25,26,27,29);2-6H,1H3,(H2,18,19,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 754.93 g/mol, XLogP of 7.39, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158055747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).