4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

C22H15F4N3O — CID 19966969

IUPAC4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C22H15F4N3O/c23-20(24)22(25,26)30-16-8-4-7-15(13-16)28-21-27-12-11-19(29-21)18-10-3-6-14-5-1-2-9-17(14)18/h1-13,20H,(H,27,28,29)
InChIKeyRVUFCRBJUYNTSZ-UHFFFAOYSA-N
MW413.37 g/mol
LogP6.28
Rot. Bonds6

About 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 19966969) has the molecular formula C22H15F4N3O and a molecular weight of 413.37 g/mol. Its IUPAC name is 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID19966969
Molecular FormulaC22H15F4N3O
Molecular Weight413.37 g/mol
Exact Mass413.12
IUPAC Name4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C22H15F4N3O/c23-20(24)22(25,26)30-16-8-4-7-15(13-16)28-21-27-12-11-19(29-21)18-10-3-6-14-5-1-2-9-17(14)18/h1-13,20H,(H,27,28,29)
InChIKeyRVUFCRBJUYNTSZ-UHFFFAOYSA-N
XLogP6.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 19966948
(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate
CID 139686417
N-(4-naphthalen-1-ylpyrimidin-2-yl)isoquinolin-5-amine
CID 69205352
4-(1-methylindol-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 175832958
N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine
CID 162537517
1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 138736111
N-[3-(2-chloroethoxy)phenyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 141174304
[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 25022388
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyanamide
CID 90187561
4-(1H-indol-3-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 15653057
4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one
CID 139976279
N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
CID 11957767

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (CID 19966969) is 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3cccc4ccccc34)n2)c1.
What is the InChIKey of 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is RVUFCRBJUYNTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O/c23-20(24)22(25,26)30-16-8-4-7-15(13-16)28-21-27-12-11-19(29-21)18-10-3-6-14-5-1-2-9-17(14)18/h1-13,20H,(H,27,28,29).
What are the key properties of 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 413.37 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 19966969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).