3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid

C18H13N5O3 — CID 56866692

IUPAC3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid
SMILESCOc1ncc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cn1
InChIInChI=1S/C18H13N5O3/c1-26-18-21-8-12(9-22-18)13-6-15(23-16(20)14(13)7-19)10-3-2-4-11(5-10)17(24)25/h2-6,8-9H,1H3,(H2,20,23)(H,24,25)
InChIKeyXVFNZTNSOQONTO-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.37
Rot. Bonds4

About 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid

3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid (PubChem CID 56866692) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid
PubChem CID56866692
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid
SMILESCOc1ncc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cn1
InChIInChI=1S/C18H13N5O3/c1-26-18-21-8-12(9-22-18)13-6-15(23-16(20)14(13)7-19)10-3-2-4-11(5-10)17(24)25/h2-6,8-9H,1H3,(H2,20,23)(H,24,25)
InChIKeyXVFNZTNSOQONTO-UHFFFAOYSA-N
XLogP2.37
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid (CID 56866692) is 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid is COc1ncc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cn1.
What is the InChIKey of 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid?
The InChIKey is XVFNZTNSOQONTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c1-26-18-21-8-12(9-22-18)13-6-15(23-16(20)14(13)7-19)10-3-2-4-11(5-10)17(24)25/h2-6,8-9H,1H3,(H2,20,23)(H,24,25).
What are the key properties of 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid?
3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid has a molecular weight of 347.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 56866692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).