4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione

C12H15ClN6O2 — CID 66075655

IUPAC4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H15ClN6O2/c1-7-9(21)14-8(20)6-19(7)12-16-10(13)15-11(17-12)18-4-2-3-5-18/h7H,2-6H2,1H3,(H,14,20,21)
InChIKeyPINHXLDAJSGFQY-UHFFFAOYSA-N
MW310.75 g/mol
LogP-0.02
Rot. Bonds2

About 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione

4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione (PubChem CID 66075655) has the molecular formula C12H15ClN6O2 and a molecular weight of 310.75 g/mol. Its IUPAC name is 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione
PubChem CID66075655
Molecular FormulaC12H15ClN6O2
Molecular Weight310.75 g/mol
Exact Mass310.09
IUPAC Name4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H15ClN6O2/c1-7-9(21)14-8(20)6-19(7)12-16-10(13)15-11(17-12)18-4-2-3-5-18/h7H,2-6H2,1H3,(H,14,20,21)
InChIKeyPINHXLDAJSGFQY-UHFFFAOYSA-N
XLogP-0.02
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione (CID 66075655) is 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione?
The InChIKey is PINHXLDAJSGFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O2/c1-7-9(21)14-8(20)6-19(7)12-16-10(13)15-11(17-12)18-4-2-3-5-18/h7H,2-6H2,1H3,(H,14,20,21).
What are the key properties of 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione?
4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione has a molecular weight of 310.75 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66075655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).