4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C23H19F3N4O2S — CID 59606319

IUPAC4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3cccc4ccccc34)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2S/c1-33(31,32)17-9-4-6-15(12-17)13-27-21-19(23(24,25)26)14-28-22(30-21)29-20-11-5-8-16-7-2-3-10-18(16)20/h2-12,14H,13H2,1H3,(H2,27,28,29,30)
InChIKeyLTJYUFFGVZXNFB-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.41
Rot. Bonds6

About 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 59606319) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID59606319
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3cccc4ccccc34)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2S/c1-33(31,32)17-9-4-6-15(12-17)13-27-21-19(23(24,25)26)14-28-22(30-21)29-20-11-5-8-16-7-2-3-10-18(16)20/h2-12,14H,13H2,1H3,(H2,27,28,29,30)
InChIKeyLTJYUFFGVZXNFB-UHFFFAOYSA-N
XLogP5.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 90807311
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
CID 141220617
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153268293
3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid
CID 139290997
N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
CID 91418047
N-[(3S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpent-1-en-3-yl]-4-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 162615534

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 59606319) is 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(CNc2nc(Nc3cccc4ccccc34)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is LTJYUFFGVZXNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-33(31,32)17-9-4-6-15(12-17)13-27-21-19(23(24,25)26)14-28-22(30-21)29-20-11-5-8-16-7-2-3-10-18(16)20/h2-12,14H,13H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 472.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59606319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).