4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione

C9H10ClN5O2 — CID 80850976

IUPAC4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc(N)ncc1Cl
InChIInChI=1S/C9H10ClN5O2/c1-4-8(17)13-6(16)3-15(4)7-5(10)2-12-9(11)14-7/h2,4H,3H2,1H3,(H2,11,12,14)(H,13,16,17)
InChIKeyQQMQPIUQGGZURZ-UHFFFAOYSA-N
MW255.66 g/mol
LogP-0.44
Rot. Bonds1

About 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione

4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione (PubChem CID 80850976) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione
PubChem CID80850976
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC Name4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc(N)ncc1Cl
InChIInChI=1S/C9H10ClN5O2/c1-4-8(17)13-6(16)3-15(4)7-5(10)2-12-9(11)14-7/h2,4H,3H2,1H3,(H2,11,12,14)(H,13,16,17)
InChIKeyQQMQPIUQGGZURZ-UHFFFAOYSA-N
XLogP-0.44
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione (CID 80850976) is 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1nc(N)ncc1Cl.
What is the InChIKey of 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
The InChIKey is QQMQPIUQGGZURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c1-4-8(17)13-6(16)3-15(4)7-5(10)2-12-9(11)14-7/h2,4H,3H2,1H3,(H2,11,12,14)(H,13,16,17).
What are the key properties of 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione?
4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione has a molecular weight of 255.66 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 80850976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).