methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate

C23H26N8O2 — CID 71548997

IUPACmethyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate
SMILESCOC(=O)CCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1
InChIInChI=1S/C23H26N8O2/c1-14-24-20(11-21(25-14)31-19(26-15(2)28-31)9-10-22(32)33-4)30-12-16(13-30)23-27-17-7-5-6-8-18(17)29(23)3/h5-8,11,16H,9-10,12-13H2,1-4H3
InChIKeyMILSWPHTOFFDJG-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.27
Rot. Bonds6

About methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate

methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate (PubChem CID 71548997) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate
PubChem CID71548997
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Namemethyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate
SMILESCOC(=O)CCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1
InChIInChI=1S/C23H26N8O2/c1-14-24-20(11-21(25-14)31-19(26-15(2)28-31)9-10-22(32)33-4)30-12-16(13-30)23-27-17-7-5-6-8-18(17)29(23)3/h5-8,11,16H,9-10,12-13H2,1-4H3
InChIKeyMILSWPHTOFFDJG-UHFFFAOYSA-N
XLogP2.27
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate (CID 71548997) is methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate is COC(=O)CCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1.
What is the InChIKey of methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate?
The InChIKey is MILSWPHTOFFDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-14-24-20(11-21(25-14)31-19(26-15(2)28-31)9-10-22(32)33-4)30-12-16(13-30)23-27-17-7-5-6-8-18(17)29(23)3/h5-8,11,16H,9-10,12-13H2,1-4H3.
What are the key properties of methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate?
methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate has a molecular weight of 446.52 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 71548997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).