2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid

C23H21N5O2 — CID 71550097

IUPAC2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc(N2CC(c3nc4ccccc4n3C)C2)n1
InChIInChI=1S/C23H21N5O2/c1-14-24-19(16-7-3-4-8-17(16)23(29)30)11-21(25-14)28-12-15(13-28)22-26-18-9-5-6-10-20(18)27(22)2/h3-11,15H,12-13H2,1-2H3,(H,29,30)
InChIKeyGVMLDPFAZSPUMG-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid

2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 71550097) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid
PubChem CID71550097
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc(N2CC(c3nc4ccccc4n3C)C2)n1
InChIInChI=1S/C23H21N5O2/c1-14-24-19(16-7-3-4-8-17(16)23(29)30)11-21(25-14)28-12-15(13-28)22-26-18-9-5-6-10-20(18)27(22)2/h3-11,15H,12-13H2,1-2H3,(H,29,30)
InChIKeyGVMLDPFAZSPUMG-UHFFFAOYSA-N
XLogP3.64
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid (CID 71550097) is 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid is Cc1nc(-c2ccccc2C(=O)O)cc(N2CC(c3nc4ccccc4n3C)C2)n1.
What is the InChIKey of 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is GVMLDPFAZSPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-14-24-19(16-7-3-4-8-17(16)23(29)30)11-21(25-14)28-12-15(13-28)22-26-18-9-5-6-10-20(18)27(22)2/h3-11,15H,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid?
2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 71550097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).