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

C11H16N4O3 — CID 136740707

IUPAC2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O3/c16-10-5-9(12-8-13-10)6-14-1-3-15(4-2-14)7-11(17)18/h5,8H,1-4,6-7H2,(H,17,18)(H,12,13,16)
InChIKeyPTYDLSCDDIFLIS-UHFFFAOYSA-N
MW252.27 g/mol
LogP-1.03
Rot. Bonds4

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

2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 136740707) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid
PubChem CID136740707
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O3/c16-10-5-9(12-8-13-10)6-14-1-3-15(4-2-14)7-11(17)18/h5,8H,1-4,6-7H2,(H,17,18)(H,12,13,16)
InChIKeyPTYDLSCDDIFLIS-UHFFFAOYSA-N
XLogP-1.03
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-3-(2-oxo-2-piperazin-1-ylethyl)pyrimidin-4-one
CID 61225138
2-(4-methyl-6-oxopyrimidin-1(6H)-yl)-N-(2-(4-methyl-6-oxopyrimidin-1(6H)-yl)ethyl)acetamide
CID 121119311
2-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 136269224
2-[2-(dimethylamino)ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734036
2-[4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid
CID 136740719
2-[4-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 136740836
2-[4-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 136958450
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 136958451
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958748
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid
CID 136959240
4-(6-Hydroxypyrimidine-4-carbonyl)piperazin-2-one
CID 137147423

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid (CID 136740707) is 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is PTYDLSCDDIFLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10-5-9(12-8-13-10)6-14-1-3-15(4-2-14)7-11(17)18/h5,8H,1-4,6-7H2,(H,17,18)(H,12,13,16).
What are the key properties of 2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of -1.03, 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-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 136740707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).