6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid

C22H24N4O2 — CID 66699228

IUPAC6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(C(C)(c2ccc(-c3cnc(N)nc3)cc2)C(C)C)ccc1C(=O)O
InChIInChI=1S/C22H24N4O2/c1-13(2)22(4,19-10-9-18(20(27)28)14(3)26-19)17-7-5-15(6-8-17)16-11-24-21(23)25-12-16/h5-13H,1-4H3,(H,27,28)(H2,23,24,25)
InChIKeyMLPOBWHWKWPUPX-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.09
Rot. Bonds5

About 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid

6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid (PubChem CID 66699228) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid
PubChem CID66699228
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(C(C)(c2ccc(-c3cnc(N)nc3)cc2)C(C)C)ccc1C(=O)O
InChIInChI=1S/C22H24N4O2/c1-13(2)22(4,19-10-9-18(20(27)28)14(3)26-19)17-7-5-15(6-8-17)16-11-24-21(23)25-12-16/h5-13H,1-4H3,(H,27,28)(H2,23,24,25)
InChIKeyMLPOBWHWKWPUPX-UHFFFAOYSA-N
XLogP4.09
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid (CID 66699228) is 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid is Cc1nc(C(C)(c2ccc(-c3cnc(N)nc3)cc2)C(C)C)ccc1C(=O)O.
What is the InChIKey of 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is MLPOBWHWKWPUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-13(2)22(4,19-10-9-18(20(27)28)14(3)26-19)17-7-5-15(6-8-17)16-11-24-21(23)25-12-16/h5-13H,1-4H3,(H,27,28)(H2,23,24,25).
What are the key properties of 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid?
6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 66699228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).