2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid

C13H18N4O4 — CID 136958962

IUPAC2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid
SMILESCC(C)c1nc(N2CCNC(=O)C2CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H18N4O4/c1-7(2)12-15-9(6-10(18)16-12)17-4-3-14-13(21)8(17)5-11(19)20/h6-8H,3-5H2,1-2H3,(H,14,21)(H,19,20)(H,15,16,18)
InChIKeyHMVPFJKQLYCMFG-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.33
Rot. Bonds4

About 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid

2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid (PubChem CID 136958962) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid
PubChem CID136958962
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid
SMILESCC(C)c1nc(N2CCNC(=O)C2CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H18N4O4/c1-7(2)12-15-9(6-10(18)16-12)17-4-3-14-13(21)8(17)5-11(19)20/h6-8H,3-5H2,1-2H3,(H,14,21)(H,19,20)(H,15,16,18)
InChIKeyHMVPFJKQLYCMFG-UHFFFAOYSA-N
XLogP-0.33
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid (CID 136958962) is 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid is CC(C)c1nc(N2CCNC(=O)C2CC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid?
The InChIKey is HMVPFJKQLYCMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7(2)12-15-9(6-10(18)16-12)17-4-3-14-13(21)8(17)5-11(19)20/h6-8H,3-5H2,1-2H3,(H,14,21)(H,19,20)(H,15,16,18).
What are the key properties of 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid?
2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid has a molecular weight of 294.31 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 136958962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).