4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine

C22H25F3N6OS — CID 142976428

IUPAC4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine
SMILESCOc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC3CCN(SC)CC3)n2)n1C
InChIInChI=1S/C22H25F3N6OS/c1-30-19(17-7-10-26-20(28-17)27-16-8-11-31(33-3)12-9-16)18(29-21(30)32-2)14-5-4-6-15(13-14)22(23,24)25/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,26,27,28)
InChIKeyFUMXJCDJDMKWOC-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.73
Rot. Bonds6

About 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine

4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 142976428) has the molecular formula C22H25F3N6OS and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID142976428
Molecular FormulaC22H25F3N6OS
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Name4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine
SMILESCOc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC3CCN(SC)CC3)n2)n1C
InChIInChI=1S/C22H25F3N6OS/c1-30-19(17-7-10-26-20(28-17)27-16-8-11-31(33-3)12-9-16)18(29-21(30)32-2)14-5-4-6-15(13-14)22(23,24)25/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,26,27,28)
InChIKeyFUMXJCDJDMKWOC-UHFFFAOYSA-N
XLogP4.73
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-[2-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91463737
benzyl 4-[1-methyl-5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 10770417
4-[8-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 10180400
4-(4-methoxyphenyl)-N-(1-methoxypiperidin-4-yl)pyrimidin-2-amine
CID 167788437
N-[(4-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
CID 57204435
2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44526641
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-amine
CID 10298784
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
CID 142068756
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
3-(2-methylsulfanylpyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrimidin-7-amine
CID 23000361
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine (CID 142976428) is 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine is COc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC3CCN(SC)CC3)n2)n1C.
What is the InChIKey of 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is FUMXJCDJDMKWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6OS/c1-30-19(17-7-10-26-20(28-17)27-16-8-11-31(33-3)12-9-16)18(29-21(30)32-2)14-5-4-6-15(13-14)22(23,24)25/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine?
4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 478.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 142976428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).