3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid

C12H17ClN4O3 — CID 80758415

IUPAC3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCOc1ncc(Cl)c(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C12H17ClN4O3/c1-20-12-14-8-9(13)11(15-12)17-6-4-16(5-7-17)3-2-10(18)19/h8H,2-7H2,1H3,(H,18,19)
InChIKeyJXAZPFBYIZWECI-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.74
Rot. Bonds5

About 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid

3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 80758415) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID80758415
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCOc1ncc(Cl)c(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C12H17ClN4O3/c1-20-12-14-8-9(13)11(15-12)17-6-4-16(5-7-17)3-2-10(18)19/h8H,2-7H2,1H3,(H,18,19)
InChIKeyJXAZPFBYIZWECI-UHFFFAOYSA-N
XLogP0.74
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 80758415) is 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid is COc1ncc(Cl)c(N2CCN(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is JXAZPFBYIZWECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-20-12-14-8-9(13)11(15-12)17-6-4-16(5-7-17)3-2-10(18)19/h8H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid?
3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 300.75 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 80758415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).