4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one

C9H13ClN6O — CID 80833566

IUPAC4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1nc(N)nc(Cl)n1
InChIInChI=1S/C9H13ClN6O/c1-9(2)5(17)12-3-4-16(9)8-14-6(10)13-7(11)15-8/h3-4H2,1-2H3,(H,12,17)(H2,11,13,14,15)
InChIKeyCNMAPBDXSUSBNG-UHFFFAOYSA-N
MW256.70 g/mol
LogP-0.18
Rot. Bonds1

About 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one

4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one (PubChem CID 80833566) has the molecular formula C9H13ClN6O and a molecular weight of 256.70 g/mol. Its IUPAC name is 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one
PubChem CID80833566
Molecular FormulaC9H13ClN6O
Molecular Weight256.70 g/mol
Exact Mass256.08
IUPAC Name4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1nc(N)nc(Cl)n1
InChIInChI=1S/C9H13ClN6O/c1-9(2)5(17)12-3-4-16(9)8-14-6(10)13-7(11)15-8/h3-4H2,1-2H3,(H,12,17)(H2,11,13,14,15)
InChIKeyCNMAPBDXSUSBNG-UHFFFAOYSA-N
XLogP-0.18
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one (CID 80833566) is 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1nc(N)nc(Cl)n1.
What is the InChIKey of 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
The InChIKey is CNMAPBDXSUSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6O/c1-9(2)5(17)12-3-4-16(9)8-14-6(10)13-7(11)15-8/h3-4H2,1-2H3,(H,12,17)(H2,11,13,14,15).
What are the key properties of 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one has a molecular weight of 256.70 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 80833566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).