2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid

C16H25N5O2 — CID 138003006

IUPAC2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)N1CCN(c2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,15(22)23)21-9-7-20(8-10-21)14-11-13(17-12-18-14)19-5-3-4-6-19/h11-12H,3-10H2,1-2H3,(H,22,23)
InChIKeyIXXRCXGPDIQQCC-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.06
Rot. Bonds4

About 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid

2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 138003006) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID138003006
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)N1CCN(c2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,15(22)23)21-9-7-20(8-10-21)14-11-13(17-12-18-14)19-5-3-4-6-19/h11-12H,3-10H2,1-2H3,(H,22,23)
InChIKeyIXXRCXGPDIQQCC-UHFFFAOYSA-N
XLogP1.06
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 138003006) is 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid is CC(C)(C(=O)O)N1CCN(c2cc(N3CCCC3)ncn2)CC1.
What is the InChIKey of 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is IXXRCXGPDIQQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,15(22)23)21-9-7-20(8-10-21)14-11-13(17-12-18-14)19-5-3-4-6-19/h11-12H,3-10H2,1-2H3,(H,22,23).
What are the key properties of 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 138003006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).