3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid

C18H16N4O2 — CID 4915600

IUPAC3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)c1
InChIInChI=1S/C18H16N4O2/c23-18(24)13-4-1-3-11(9-13)17-21-14-6-5-12(10-15(14)22-17)16-19-7-2-8-20-16/h1,3-6,9-10H,2,7-8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeySYDLQTMUUICPJP-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.67
Rot. Bonds3

About 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid

3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid (PubChem CID 4915600) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid
PubChem CID4915600
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)c1
InChIInChI=1S/C18H16N4O2/c23-18(24)13-4-1-3-11(9-13)17-21-14-6-5-12(10-15(14)22-17)16-19-7-2-8-20-16/h1,3-6,9-10H,2,7-8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeySYDLQTMUUICPJP-UHFFFAOYSA-N
XLogP2.67
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid?
The IUPAC name of 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid (CID 4915600) is 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)c1.
What is the InChIKey of 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid?
The InChIKey is SYDLQTMUUICPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-18(24)13-4-1-3-11(9-13)17-21-14-6-5-12(10-15(14)22-17)16-19-7-2-8-20-16/h1,3-6,9-10H,2,7-8H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid?
3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 4915600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).