2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine

C12H17ClF2N6 — CID 177318021

IUPAC2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine
SMILESCN1CCN(c2nc(Cl)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C12H17ClF2N6/c1-19-4-6-20(7-5-19)10-16-9(13)17-11(18-10)21-3-2-12(14,15)8-21/h2-8H2,1H3
InChIKeyQKXXUDDMYKIGNL-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.12
Rot. Bonds2

About 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine

2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine (PubChem CID 177318021) has the molecular formula C12H17ClF2N6 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine
PubChem CID177318021
Molecular FormulaC12H17ClF2N6
Molecular Weight318.76 g/mol
Exact Mass318.12
IUPAC Name2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine
SMILESCN1CCN(c2nc(Cl)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C12H17ClF2N6/c1-19-4-6-20(7-5-19)10-16-9(13)17-11(18-10)21-3-2-12(14,15)8-21/h2-8H2,1H3
InChIKeyQKXXUDDMYKIGNL-UHFFFAOYSA-N
XLogP1.12
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-Chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazine
CID 177317905
2-Chloro-4-(4,4-difluoropiperidin-1-yl)-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazine
CID 178617378
2,4-Dichloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,5-triazine
CID 55141169
4-chloro-N-propyl-6-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 62864136
6-chloro-4-N,4-N-diethyl-2-N-propyl-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 62864137
4-chloro-N-methyl-6-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 62864230
4-chloro-N-methyl-6-piperidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 62864231
4-chloro-N-propan-2-yl-6-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 62864488
4-chloro-N-ethyl-6-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 62864834
4-chloro-N-ethyl-6-piperidin-1-yl-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 62865005
4-chloro-N,N-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 62970573
6-chloro-2-N,2-N-diethyl-4-N-methyl-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 65530421

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine (CID 177318021) is 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine is CN1CCN(c2nc(Cl)nc(N3CCC(F)(F)C3)n2)CC1.
What is the InChIKey of 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
The InChIKey is QKXXUDDMYKIGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N6/c1-19-4-6-20(7-5-19)10-16-9(13)17-11(18-10)21-3-2-12(14,15)8-21/h2-8H2,1H3.
What are the key properties of 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine has a molecular weight of 318.76 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine is sourced from PubChem (CID 177318021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).