2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine

C12H16ClN7 — CID 63605104

IUPAC2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine
SMILESCC1CN(c2nc(Cl)nc(-n3ccnc3)n2)CCN1C
InChIInChI=1S/C12H16ClN7/c1-9-7-19(6-5-18(9)2)11-15-10(13)16-12(17-11)20-4-3-14-8-20/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKEQWTLZTNCUSCO-UHFFFAOYSA-N
MW293.76 g/mol
LogP0.85
Rot. Bonds2

About 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine

2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine (PubChem CID 63605104) has the molecular formula C12H16ClN7 and a molecular weight of 293.76 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine
PubChem CID63605104
Molecular FormulaC12H16ClN7
Molecular Weight293.76 g/mol
Exact Mass293.12
IUPAC Name2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine
SMILESCC1CN(c2nc(Cl)nc(-n3ccnc3)n2)CCN1C
InChIInChI=1S/C12H16ClN7/c1-9-7-19(6-5-18(9)2)11-15-10(13)16-12(17-11)20-4-3-14-8-20/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKEQWTLZTNCUSCO-UHFFFAOYSA-N
XLogP0.85
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine (CID 63605104) is 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine is CC1CN(c2nc(Cl)nc(-n3ccnc3)n2)CCN1C.
What is the InChIKey of 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine?
The InChIKey is KEQWTLZTNCUSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN7/c1-9-7-19(6-5-18(9)2)11-15-10(13)16-12(17-11)20-4-3-14-8-20/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine?
2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine has a molecular weight of 293.76 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethylpiperazin-1-yl)-6-imidazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 63605104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).