2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid

C13H20N4O3 — CID 136958452

IUPAC2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
SMILESCC(C)c1nc(N2CCN(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-9(2)13-14-10(7-11(18)15-13)17-5-3-16(4-6-17)8-12(19)20/h7,9H,3-6,8H2,1-2H3,(H,19,20)(H,14,15,18)
InChIKeyIGPMVKMSNWECPJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.10
Rot. Bonds4

About 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid

2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid (PubChem CID 136958452) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
PubChem CID136958452
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
SMILESCC(C)c1nc(N2CCN(CC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-9(2)13-14-10(7-11(18)15-13)17-5-3-16(4-6-17)8-12(19)20/h7,9H,3-6,8H2,1-2H3,(H,19,20)(H,14,15,18)
InChIKeyIGPMVKMSNWECPJ-UHFFFAOYSA-N
XLogP0.10
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid (CID 136958452) is 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid is CC(C)c1nc(N2CCN(CC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The InChIKey is IGPMVKMSNWECPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(2)13-14-10(7-11(18)15-13)17-5-3-16(4-6-17)8-12(19)20/h7,9H,3-6,8H2,1-2H3,(H,19,20)(H,14,15,18).
What are the key properties of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid?
2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 136958452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).