3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid

C17H23N5O3 — CID 72843066

IUPAC3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N)nc(N2CCN(Cc3ccco3)CC2)c1CCC(=O)O
InChIInChI=1S/C17H23N5O3/c1-12-14(4-5-15(23)24)16(20-17(18)19-12)22-8-6-21(7-9-22)11-13-3-2-10-25-13/h2-3,10H,4-9,11H2,1H3,(H,23,24)(H2,18,19,20)
InChIKeyQGYOTTHJUMPXGF-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.30
Rot. Bonds6

About 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid

3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid (PubChem CID 72843066) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid
PubChem CID72843066
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N)nc(N2CCN(Cc3ccco3)CC2)c1CCC(=O)O
InChIInChI=1S/C17H23N5O3/c1-12-14(4-5-15(23)24)16(20-17(18)19-12)22-8-6-21(7-9-22)11-13-3-2-10-25-13/h2-3,10H,4-9,11H2,1H3,(H,23,24)(H2,18,19,20)
InChIKeyQGYOTTHJUMPXGF-UHFFFAOYSA-N
XLogP1.30
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid (CID 72843066) is 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid is Cc1nc(N)nc(N2CCN(Cc3ccco3)CC2)c1CCC(=O)O.
What is the InChIKey of 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid?
The InChIKey is QGYOTTHJUMPXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12-14(4-5-15(23)24)16(20-17(18)19-12)22-8-6-21(7-9-22)11-13-3-2-10-25-13/h2-3,10H,4-9,11H2,1H3,(H,23,24)(H2,18,19,20).
What are the key properties of 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid?
3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 72843066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).