2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

C12H17BrN4O3 — CID 136745656

IUPAC2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C12H17BrN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20)
InChIKeyQYAPVCNDRJMMBR-UHFFFAOYSA-N
MW345.20 g/mol
LogP0.42
Rot. Bonds5

About 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 136745656) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
PubChem CID136745656
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C12H17BrN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20)
InChIKeyQYAPVCNDRJMMBR-UHFFFAOYSA-N
XLogP0.42
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (CID 136745656) is 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is QYAPVCNDRJMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20).
What are the key properties of 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 345.20 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 136745656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).