6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine

C17H22ClF3N6 — CID 138580111

IUPAC6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCC[C@H](Nc1nc(NC(C)(C)CC)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C17H22ClF3N6/c1-5-11(17(19,20)21)23-14-24-13(10-8-7-9-12(18)22-10)25-15(26-14)27-16(3,4)6-2/h7-9,11H,5-6H2,1-4H3,(H2,23,24,25,26,27)/t11-/m0/s1
InChIKeyHMNRDBRTHGARRX-NSHDSACASA-N
MW402.85 g/mol
LogP4.94
Rot. Bonds7

About 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine

6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 138580111) has the molecular formula C17H22ClF3N6 and a molecular weight of 402.85 g/mol. Its IUPAC name is 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID138580111
Molecular FormulaC17H22ClF3N6
Molecular Weight402.85 g/mol
Exact Mass402.15
IUPAC Name6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCC[C@H](Nc1nc(NC(C)(C)CC)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C17H22ClF3N6/c1-5-11(17(19,20)21)23-14-24-13(10-8-7-9-12(18)22-10)25-15(26-14)27-16(3,4)6-2/h7-9,11H,5-6H2,1-4H3,(H2,23,24,25,26,27)/t11-/m0/s1
InChIKeyHMNRDBRTHGARRX-NSHDSACASA-N
XLogP4.94
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine (CID 138580111) is 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine is CC[C@H](Nc1nc(NC(C)(C)CC)nc(-c2cccc(Cl)n2)n1)C(F)(F)F.
What is the InChIKey of 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HMNRDBRTHGARRX-NSHDSACASA-N. The full InChI is InChI=1S/C17H22ClF3N6/c1-5-11(17(19,20)21)23-14-24-13(10-8-7-9-12(18)22-10)25-15(26-14)27-16(3,4)6-2/h7-9,11H,5-6H2,1-4H3,(H2,23,24,25,26,27)/t11-/m0/s1.
What are the key properties of 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine?
6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 402.85 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-2-pyridinyl)-2-N-(2-methylbutan-2-yl)-4-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 138580111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).