6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid

C34H36BCl2F6IN6O2 — CID 158803022

IUPAC6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCc1nc(Cl)c(-c2cccc(C(F)(F)F)c2)c(NC2CCCC2)n1.Cc1nc(Cl)c(I)c(NC2CCCC2)n1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N3.C10H13ClIN3.C7H6BF3O2/c1-10-22-15(18)14(16(23-10)24-13-7-2-3-8-13)11-5-4-6-12(9-11)17(19,20)21;1-6-13-9(11)8(12)10(14-6)15-7-4-2-3-5-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13/h4-6,9,13H,2-3,7-8H2,1H3,(H,22,23,24);7H,2-5H2,1H3,(H,13,14,15);1-4,12-13H
InChIKeyITSMXEVFCGGDET-UHFFFAOYSA-N
MW883.31 g/mol
LogP9.26
Rot. Bonds6

About 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid

6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158803022) has the molecular formula C34H36BCl2F6IN6O2 and a molecular weight of 883.31 g/mol. Its IUPAC name is 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID158803022
Molecular FormulaC34H36BCl2F6IN6O2
Molecular Weight883.31 g/mol
Exact Mass882.13
IUPAC Name6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCc1nc(Cl)c(-c2cccc(C(F)(F)F)c2)c(NC2CCCC2)n1.Cc1nc(Cl)c(I)c(NC2CCCC2)n1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N3.C10H13ClIN3.C7H6BF3O2/c1-10-22-15(18)14(16(23-10)24-13-7-2-3-8-13)11-5-4-6-12(9-11)17(19,20)21;1-6-13-9(11)8(12)10(14-6)15-7-4-2-3-5-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13/h4-6,9,13H,2-3,7-8H2,1H3,(H,22,23,24);7H,2-5H2,1H3,(H,13,14,15);1-4,12-13H
InChIKeyITSMXEVFCGGDET-UHFFFAOYSA-N
XLogP9.26
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.31
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2,6-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 162582644
6-chloro-N-cyclopentyl-2-methyl-5-phenylpyrimidin-4-amine
CID 71428128
6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane
CID 143373172
4-[4-chloro-6-(cyclopentylamino)-2-methylpyrimidin-5-yl]benzamide
CID 59405066
[3-(trifluoromethyl)phenyl]boronic acid
CID 160780099
6-chloro-N-cyclopentyl-2-methyl-5-(4-methylphenyl)pyrimidin-4-amine;N-cyclopentyl-2-methyl-5-(4-methylphenyl)pyrimidin-4-amine
CID 161461653
6-chloro-N-cyclohexyl-2,5-dimethylpyrimidin-4-amine
CID 63736474
5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine
CID 59405039
4-aminocyclohexan-1-ol;3-bromo-6-chloroimidazo[1,2-b]pyridazine;6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;[3-(trifluoromethyl)phenyl]boronic acid;bis(4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol);hydrochloride
CID 162086663
6-chloro-N-cyclopentyl-4-(trifluoromethyl)pyridin-2-amine
CID 102715432
1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
CID 134617383
N-cyclobutyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10359460

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid (CID 158803022) is 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid is Cc1nc(Cl)c(-c2cccc(C(F)(F)F)c2)c(NC2CCCC2)n1.Cc1nc(Cl)c(I)c(NC2CCCC2)n1.OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is ITSMXEVFCGGDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3.C10H13ClIN3.C7H6BF3O2/c1-10-22-15(18)14(16(23-10)24-13-7-2-3-8-13)11-5-4-6-12(9-11)17(19,20)21;1-6-13-9(11)8(12)10(14-6)15-7-4-2-3-5-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13/h4-6,9,13H,2-3,7-8H2,1H3,(H,22,23,24);7H,2-5H2,1H3,(H,13,14,15);1-4,12-13H.
What are the key properties of 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid?
6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 883.31 g/mol, XLogP of 9.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopentyl-5-iodo-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158803022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).