4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine

C26H25N7O3S — CID 18354354

IUPAC4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(CNc2nccc(-c3ccc4c(c3)ncn4-c3ccnc(SC)n3)n2)c(OC)c1
InChIInChI=1S/C26H25N7O3S/c1-34-17-12-22(35-2)18(23(13-17)36-3)14-29-25-27-9-7-19(31-25)16-5-6-21-20(11-16)30-15-33(21)24-8-10-28-26(32-24)37-4/h5-13,15H,14H2,1-4H3,(H,27,29,31)
InChIKeyVXJKXHUWPHNXLT-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.63
Rot. Bonds9

About 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine

4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 18354354) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID18354354
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC Name4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(CNc2nccc(-c3ccc4c(c3)ncn4-c3ccnc(SC)n3)n2)c(OC)c1
InChIInChI=1S/C26H25N7O3S/c1-34-17-12-22(35-2)18(23(13-17)36-3)14-29-25-27-9-7-19(31-25)16-5-6-21-20(11-16)30-15-33(21)24-8-10-28-26(32-24)37-4/h5-13,15H,14H2,1-4H3,(H,27,29,31)
InChIKeyVXJKXHUWPHNXLT-UHFFFAOYSA-N
XLogP4.63
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine (CID 18354354) is 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine is COc1cc(OC)c(CNc2nccc(-c3ccc4c(c3)ncn4-c3ccnc(SC)n3)n2)c(OC)c1.
What is the InChIKey of 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is VXJKXHUWPHNXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-34-17-12-22(35-2)18(23(13-17)36-3)14-29-25-27-9-7-19(31-25)16-5-6-21-20(11-16)30-15-33(21)24-8-10-28-26(32-24)37-4/h5-13,15H,14H2,1-4H3,(H,27,29,31).
What are the key properties of 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine?
4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 515.60 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-5-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 18354354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).