1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide

C12H16BrN5O3 — CID 66310005

IUPAC1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide
SMILESNNC(=O)C1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C12H16BrN5O3/c13-9-5-15-7-18(12(9)21)6-10(19)17-3-1-8(2-4-17)11(20)16-14/h5,7-8H,1-4,6,14H2,(H,16,20)
InChIKeyPNUPZTZZFHOHRT-UHFFFAOYSA-N
MW358.20 g/mol
LogP-0.77
Rot. Bonds3

About 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide

1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide (PubChem CID 66310005) has the molecular formula C12H16BrN5O3 and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide
PubChem CID66310005
Molecular FormulaC12H16BrN5O3
Molecular Weight358.20 g/mol
Exact Mass357.04
IUPAC Name1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide
SMILESNNC(=O)C1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C12H16BrN5O3/c13-9-5-15-7-18(12(9)21)6-10(19)17-3-1-8(2-4-17)11(20)16-14/h5,7-8H,1-4,6,14H2,(H,16,20)
InChIKeyPNUPZTZZFHOHRT-UHFFFAOYSA-N
XLogP-0.77
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6-Oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide
CID 63795440
1-[2-(5-Iodo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide
CID 66308880

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide?
The IUPAC name of 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide (CID 66310005) is 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide.
What is the SMILES notation for 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide?
The canonical SMILES for 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide is NNC(=O)C1CCN(C(=O)Cn2cncc(Br)c2=O)CC1.
What is the InChIKey of 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide?
The InChIKey is PNUPZTZZFHOHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O3/c13-9-5-15-7-18(12(9)21)6-10(19)17-3-1-8(2-4-17)11(20)16-14/h5,7-8H,1-4,6,14H2,(H,16,20).
What are the key properties of 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide?
1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide has a molecular weight of 358.20 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-6-oxopyrimidin-1-yl)acetyl]piperidine-4-carbohydrazide is sourced from PubChem (CID 66310005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).