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

C13H16F6N6 — CID 172706843

IUPAC6-(3-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(N)C#Cc1nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n1
InChIInChI=1S/C13H16F6N6/c1-6(20)4-5-9-23-10(21-7(2)12(14,15)16)25-11(24-9)22-8(3)13(17,18)19/h6-8H,20H2,1-3H3,(H2,21,22,23,24,25)/t6?,7-,8-/m1/s1
InChIKeyDRVWDTRMNNKFJY-SPDVFEMOSA-N
MW370.30 g/mol
LogP2.30
Rot. Bonds4

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

6-(3-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 172706843) has the molecular formula C13H16F6N6 and a molecular weight of 370.30 g/mol. Its IUPAC name is 6-(3-aminobut-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-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID172706843
Molecular FormulaC13H16F6N6
Molecular Weight370.30 g/mol
Exact Mass370.13
IUPAC Name6-(3-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(N)C#Cc1nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n1
InChIInChI=1S/C13H16F6N6/c1-6(20)4-5-9-23-10(21-7(2)12(14,15)16)25-11(24-9)22-8(3)13(17,18)19/h6-8H,20H2,1-3H3,(H2,21,22,23,24,25)/t6?,7-,8-/m1/s1
InChIKeyDRVWDTRMNNKFJY-SPDVFEMOSA-N
XLogP2.30
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 175731872
6-[2-[1-(2,2-difluoroethyl)cyclopropyl]ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 167061135
6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 167061043
6-chloro-4-N-ethyl-2-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 14822093
6-(cyclopenten-1-yl)-4-N-propan-2-yl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445328
6-chloro-4-N-cyclohexyl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445329
5-chloro-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-amine
CID 130949799
6-(6-methylsulfanyl-2-pyridinyl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 170162210
6-chloro-4-N-[4-fluoro-2-(2-fluoroethyl)butyl]-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 163460730
6-(6-chloro-3,4,5-trideuterio-2-pyridinyl)-4-N-[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 151563639
6-(6-chloro-3,4,5-trideuterio-2-pyridinyl)-2-N-(2-deuterio-1,1,1-trifluoropropan-2-yl)-4-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 146458396

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminobut-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-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (CID 172706843) is 6-(3-aminobut-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-aminobut-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-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is CC(N)C#Cc1nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n1.
What is the InChIKey of 6-(3-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is DRVWDTRMNNKFJY-SPDVFEMOSA-N. The full InChI is InChI=1S/C13H16F6N6/c1-6(20)4-5-9-23-10(21-7(2)12(14,15)16)25-11(24-9)22-8(3)13(17,18)19/h6-8H,20H2,1-3H3,(H2,21,22,23,24,25)/t6?,7-,8-/m1/s1.
What are the key properties of 6-(3-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
6-(3-aminobut-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 370.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminobut-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 172706843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).