3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid

C17H25N5O3 — CID 72940279

IUPAC3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N)nc(N2CCN(C3CCCC3)C(=O)C2)c1CCC(=O)O
InChIInChI=1S/C17H25N5O3/c1-11-13(6-7-15(24)25)16(20-17(18)19-11)21-8-9-22(14(23)10-21)12-4-2-3-5-12/h12H,2-10H2,1H3,(H,24,25)(H2,18,19,20)
InChIKeyDVTLLMYZGTZNPH-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.98
Rot. Bonds5

About 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid

3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid (PubChem CID 72940279) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid
PubChem CID72940279
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N)nc(N2CCN(C3CCCC3)C(=O)C2)c1CCC(=O)O
InChIInChI=1S/C17H25N5O3/c1-11-13(6-7-15(24)25)16(20-17(18)19-11)21-8-9-22(14(23)10-21)12-4-2-3-5-12/h12H,2-10H2,1H3,(H,24,25)(H2,18,19,20)
InChIKeyDVTLLMYZGTZNPH-UHFFFAOYSA-N
XLogP0.98
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid (CID 72940279) is 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid is Cc1nc(N)nc(N2CCN(C3CCCC3)C(=O)C2)c1CCC(=O)O.
What is the InChIKey of 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid?
The InChIKey is DVTLLMYZGTZNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11-13(6-7-15(24)25)16(20-17(18)19-11)21-8-9-22(14(23)10-21)12-4-2-3-5-12/h12H,2-10H2,1H3,(H,24,25)(H2,18,19,20).
What are the key properties of 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid?
3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid has a molecular weight of 347.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 72940279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).