N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine

C20H18BrF3N4 — CID 170334393

IUPACN-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2c(F)cc(Br)c3ccccc23)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C20H18BrF3N4/c1-12-10-17(27-19(25-12)28-8-6-20(23,24)7-9-28)26-18-14-5-3-2-4-13(14)15(21)11-16(18)22/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)
InChIKeyFIDXFXFLBUPGQX-UHFFFAOYSA-N
MW451.29 g/mol
LogP5.82
Rot. Bonds3

About N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine

N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine (PubChem CID 170334393) has the molecular formula C20H18BrF3N4 and a molecular weight of 451.29 g/mol. Its IUPAC name is N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine
PubChem CID170334393
Molecular FormulaC20H18BrF3N4
Molecular Weight451.29 g/mol
Exact Mass450.07
IUPAC NameN-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2c(F)cc(Br)c3ccccc23)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C20H18BrF3N4/c1-12-10-17(27-19(25-12)28-8-6-20(23,24)7-9-28)26-18-14-5-3-2-4-13(14)15(21)11-16(18)22/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)
InChIKeyFIDXFXFLBUPGQX-UHFFFAOYSA-N
XLogP5.82
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 112923719
2-(4-benzylpiperidin-1-yl)-N-(2,6-difluorophenyl)-6-methylpyrimidin-4-amine
CID 112925852
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112922275
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide
CID 170950149
6-methyl-N-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112922247
N-(3-fluorophenyl)-6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112924064
4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide
CID 170950059
2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine
CID 177282932
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112923595
N-(2-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-4-amine
CID 112922979
N-(2-ethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 112923703
6-methyl-N-(2-propan-2-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112924042

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine (CID 170334393) is N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine is Cc1cc(Nc2c(F)cc(Br)c3ccccc23)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?
The InChIKey is FIDXFXFLBUPGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N4/c1-12-10-17(27-19(25-12)28-8-6-20(23,24)7-9-28)26-18-14-5-3-2-4-13(14)15(21)11-16(18)22/h2-5,10-11H,6-9H2,1H3,(H,25,26,27).
What are the key properties of N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?
N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine has a molecular weight of 451.29 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 170334393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).