3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid

C17H21N5O2 — CID 110258239

IUPAC3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
SMILESCc1cc(N2CCCC2c2nc(C)cc(CCC(=O)O)n2)ncn1
InChIInChI=1S/C17H21N5O2/c1-11-9-15(19-10-18-11)22-7-3-4-14(22)17-20-12(2)8-13(21-17)5-6-16(23)24/h8-10,14H,3-7H2,1-2H3,(H,23,24)
InChIKeyZLZOHISBJKAFOB-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.24
Rot. Bonds5

About 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid

3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid (PubChem CID 110258239) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
PubChem CID110258239
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
SMILESCc1cc(N2CCCC2c2nc(C)cc(CCC(=O)O)n2)ncn1
InChIInChI=1S/C17H21N5O2/c1-11-9-15(19-10-18-11)22-7-3-4-14(22)17-20-12(2)8-13(21-17)5-6-16(23)24/h8-10,14H,3-7H2,1-2H3,(H,23,24)
InChIKeyZLZOHISBJKAFOB-UHFFFAOYSA-N
XLogP2.24
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid (CID 110258239) is 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid is Cc1cc(N2CCCC2c2nc(C)cc(CCC(=O)O)n2)ncn1.
What is the InChIKey of 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
The InChIKey is ZLZOHISBJKAFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-9-15(19-10-18-11)22-7-3-4-14(22)17-20-12(2)8-13(21-17)5-6-16(23)24/h8-10,14H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid has a molecular weight of 327.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 110258239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).