4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine

C18H19F2N5O2S — CID 77399109

IUPAC4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(-n2c(C(F)F)nc3ccccc32)nc(S(C)=O)n1
InChIInChI=1S/C18H19F2N5O2S/c1-11-10-27-8-7-24(11)14-9-15(23-18(22-14)28(2)26)25-13-6-4-3-5-12(13)21-17(25)16(19)20/h3-6,9,11,16H,7-8,10H2,1-2H3
InChIKeyIOJBOJQJTNIOJJ-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.72
Rot. Bonds4

About 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine

4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine (PubChem CID 77399109) has the molecular formula C18H19F2N5O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine
PubChem CID77399109
Molecular FormulaC18H19F2N5O2S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(-n2c(C(F)F)nc3ccccc32)nc(S(C)=O)n1
InChIInChI=1S/C18H19F2N5O2S/c1-11-10-27-8-7-24(11)14-9-15(23-18(22-14)28(2)26)25-13-6-4-3-5-12(13)21-17(25)16(19)20/h3-6,9,11,16H,7-8,10H2,1-2H3
InChIKeyIOJBOJQJTNIOJJ-UHFFFAOYSA-N
XLogP2.72
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
CID 90226403
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine
CID 67980709
5-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]pyrimidin-2-amine
CID 70254737
(E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol
CID 70863695
2-amino-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 25010185
(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine
CID 42613855
4-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-4-N-ethylcyclohexane-1,4-diamine
CID 67980554
[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-morpholin-3-ylmethanone
CID 24849765
1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone
CID 162544074
2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]ethanamine
CID 24766041
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-sulfinic acid
CID 118638783
N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
CID 69076099

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine (CID 77399109) is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine is CC1COCCN1c1cc(-n2c(C(F)F)nc3ccccc32)nc(S(C)=O)n1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is IOJBOJQJTNIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S/c1-11-10-27-8-7-24(11)14-9-15(23-18(22-14)28(2)26)25-13-6-4-3-5-12(13)21-17(25)16(19)20/h3-6,9,11,16H,7-8,10H2,1-2H3.
What are the key properties of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine?
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 407.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfinylpyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 77399109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).