N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine

C19H21F2N5S — CID 162558515

IUPACN-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(NC2CCCCC2)cc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C19H21F2N5S/c1-27-19-24-15(22-12-7-3-2-4-8-12)11-16(25-19)26-14-10-6-5-9-13(14)23-18(26)17(20)21/h5-6,9-12,17H,2-4,7-8H2,1H3,(H,22,24,25)
InChIKeyMDNWNABARYNTEJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.22
Rot. Bonds5

About N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine

N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 162558515) has the molecular formula C19H21F2N5S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine
PubChem CID162558515
Molecular FormulaC19H21F2N5S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC NameN-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(NC2CCCCC2)cc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C19H21F2N5S/c1-27-19-24-15(22-12-7-3-2-4-8-12)11-16(25-19)26-14-10-6-5-9-13(14)23-18(26)17(20)21/h5-6,9-12,17H,2-4,7-8H2,1H3,(H,22,24,25)
InChIKeyMDNWNABARYNTEJ-UHFFFAOYSA-N
XLogP5.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine (CID 162558515) is N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine is CSc1nc(NC2CCCCC2)cc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is MDNWNABARYNTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5S/c1-27-19-24-15(22-12-7-3-2-4-8-12)11-16(25-19)26-14-10-6-5-9-13(14)23-18(26)17(20)21/h5-6,9-12,17H,2-4,7-8H2,1H3,(H,22,24,25).
What are the key properties of N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine?
N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 389.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[2-(difluoromethyl)benzimidazol-1-yl]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 162558515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).