4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine

C18H12F3N5OS — CID 170970839

IUPAC4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine
SMILESO=S(c1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1)C(F)(F)F
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)28(27)13-3-1-2-12(9-13)25-17-22-7-6-14(26-17)11-4-5-15-16(8-11)24-10-23-15/h1-10H,(H,23,24)(H,22,25,26)
InChIKeyGYJWOONJCYCCON-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.39
Rot. Bonds4

About 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine

4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine (PubChem CID 170970839) has the molecular formula C18H12F3N5OS and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine
PubChem CID170970839
Molecular FormulaC18H12F3N5OS
Molecular Weight403.39 g/mol
Exact Mass403.07
IUPAC Name4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine
SMILESO=S(c1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1)C(F)(F)F
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)28(27)13-3-1-2-12(9-13)25-17-22-7-6-14(26-17)11-4-5-15-16(8-11)24-10-23-15/h1-10H,(H,23,24)(H,22,25,26)
InChIKeyGYJWOONJCYCCON-UHFFFAOYSA-N
XLogP4.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970601
N-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
CID 170970468
S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 170970796
4-(3H-benzimidazol-5-yl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-amine
CID 170970687
[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 170970809
4-(1H-imidazo[4,5-b]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970519
4-(7-fluoro-3H-benzimidazol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970666
3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate
CID 89175574
6-[6-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 174793000
4-(3H-benzimidazol-5-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 170970828
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 86210860

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine (CID 170970839) is 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine is O=S(c1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1)C(F)(F)F.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine?
The InChIKey is GYJWOONJCYCCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS/c19-18(20,21)28(27)13-3-1-2-12(9-13)25-17-22-7-6-14(26-17)11-4-5-15-16(8-11)24-10-23-15/h1-10H,(H,23,24)(H,22,25,26).
What are the key properties of 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine?
4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine has a molecular weight of 403.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 170970839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).