6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

C15H19F6N5 — CID 167061122

IUPAC6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(C#CC(C)(C)C)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C15H19F6N5/c1-8(14(16,17)18)22-11-24-10(6-7-13(3,4)5)25-12(26-11)23-9(2)15(19,20)21/h8-9H,1-5H3,(H2,22,23,24,25,26)/t8-,9-/m1/s1
InChIKeyHPKLSIRNXDNXOU-RKDXNWHRSA-N
MW383.34 g/mol
LogP3.99
Rot. Bonds4

About 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 167061122) has the molecular formula C15H19F6N5 and a molecular weight of 383.34 g/mol. Its IUPAC name is 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID167061122
Molecular FormulaC15H19F6N5
Molecular Weight383.34 g/mol
Exact Mass383.15
IUPAC Name6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(C#CC(C)(C)C)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C15H19F6N5/c1-8(14(16,17)18)22-11-24-10(6-7-13(3,4)5)25-12(26-11)23-9(2)15(19,20)21/h8-9H,1-5H3,(H2,22,23,24,25,26)/t8-,9-/m1/s1
InChIKeyHPKLSIRNXDNXOU-RKDXNWHRSA-N
XLogP3.99
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (CID 167061122) is 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is C[C@@H](Nc1nc(C#CC(C)(C)C)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HPKLSIRNXDNXOU-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H19F6N5/c1-8(14(16,17)18)22-11-24-10(6-7-13(3,4)5)25-12(26-11)23-9(2)15(19,20)21/h8-9H,1-5H3,(H2,22,23,24,25,26)/t8-,9-/m1/s1.
What are the key properties of 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 383.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167061122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).