4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione

C9H9ClN4O3 — CID 136971384

IUPAC4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H9ClN4O3/c1-4-8(16)13-5(15)2-14(4)7-6(10)9(17)12-3-11-7/h3-4H,2H2,1H3,(H,11,12,17)(H,13,15,16)
InChIKeyZXHXDPZCXOCYHH-UHFFFAOYSA-N
MW256.65 g/mol
LogP-0.73
Rot. Bonds1

About 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione

4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione (PubChem CID 136971384) has the molecular formula C9H9ClN4O3 and a molecular weight of 256.65 g/mol. Its IUPAC name is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione
PubChem CID136971384
Molecular FormulaC9H9ClN4O3
Molecular Weight256.65 g/mol
Exact Mass256.04
IUPAC Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H9ClN4O3/c1-4-8(16)13-5(15)2-14(4)7-6(10)9(17)12-3-11-7/h3-4H,2H2,1H3,(H,11,12,17)(H,13,15,16)
InChIKeyZXHXDPZCXOCYHH-UHFFFAOYSA-N
XLogP-0.73
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione (CID 136971384) is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
The InChIKey is ZXHXDPZCXOCYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O3/c1-4-8(16)13-5(15)2-14(4)7-6(10)9(17)12-3-11-7/h3-4H,2H2,1H3,(H,11,12,17)(H,13,15,16).
What are the key properties of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione has a molecular weight of 256.65 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 136971384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).