4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C24H21F6N5O2 — CID 87590121

IUPAC4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccccc1CNc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F3N5.C2HF3O2/c1-30(2)14-17-7-4-3-6-16(17)13-27-20-11-19(28-21(12-26)29-20)15-8-5-9-18(10-15)22(23,24)25;3-2(4,5)1(6)7/h3-11H,13-14H2,1-2H3,(H,27,28,29);(H,6,7)
InChIKeyCLWULRXPVKNPGY-UHFFFAOYSA-N
MW525.45 g/mol
LogP5.34
Rot. Bonds6

About 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 87590121) has the molecular formula C24H21F6N5O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID87590121
Molecular FormulaC24H21F6N5O2
Molecular Weight525.45 g/mol
Exact Mass525.16
IUPAC Name4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccccc1CNc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F3N5.C2HF3O2/c1-30(2)14-17-7-4-3-6-16(17)13-27-20-11-19(28-21(12-26)29-20)15-8-5-9-18(10-15)22(23,24)25;3-2(4,5)1(6)7/h3-11H,13-14H2,1-2H3,(H,27,28,29);(H,6,7)
InChIKeyCLWULRXPVKNPGY-UHFFFAOYSA-N
XLogP5.34
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-pyridin-2-ylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87589099
1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
CID 68825785
N',N'-dimethyl-N-[2-phenyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 4667934
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
CID 11523403
4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 58878054
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
CID 11603261
4-[2-(2-methylpropylamino)ethoxy]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 90971200
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
CID 52949508
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
2-[[2-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 58878046
8-ethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 3928035

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 87590121) is 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CN(C)Cc1ccccc1CNc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CLWULRXPVKNPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5.C2HF3O2/c1-30(2)14-17-7-4-3-6-16(17)13-27-20-11-19(28-21(12-26)29-20)15-8-5-9-18(10-15)22(23,24)25;3-2(4,5)1(6)7/h3-11H,13-14H2,1-2H3,(H,27,28,29);(H,6,7).
What are the key properties of 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 525.45 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87590121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).