4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid

C20H16N4O2 — CID 45269115

IUPAC4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid
SMILESCn1cc(-c2nc(N)ncc2-c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C20H16N4O2/c1-24-11-16(14-4-2-3-5-17(14)24)18-15(10-22-20(21)23-18)12-6-8-13(9-7-12)19(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)
InChIKeyKQLPIHFVVIWKMP-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.58
Rot. Bonds3

About 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid

4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid (PubChem CID 45269115) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid
PubChem CID45269115
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid
SMILESCn1cc(-c2nc(N)ncc2-c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C20H16N4O2/c1-24-11-16(14-4-2-3-5-17(14)24)18-15(10-22-20(21)23-18)12-6-8-13(9-7-12)19(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)
InChIKeyKQLPIHFVVIWKMP-UHFFFAOYSA-N
XLogP3.58
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid (CID 45269115) is 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid is Cn1cc(-c2nc(N)ncc2-c2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid?
The InChIKey is KQLPIHFVVIWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-24-11-16(14-4-2-3-5-17(14)24)18-15(10-22-20(21)23-18)12-6-8-13(9-7-12)19(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23).
What are the key properties of 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid?
4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 45269115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).