6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

C14H13ClF6N6 — CID 151563643

IUPAC6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILES[2H]c1cc([2H])c(-c2nc(N[C@H](C([2H])([2H])[2H])C(F)(F)F)nc(N[C@H](C([2H])([2H])[2H])C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1/i1D3,2D3,4D,5D
InChIKeyQCZAWDGAVJMPTA-SBMWTTRZSA-N
MW422.79 g/mol
LogP4.31
Rot. Bonds7

About 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 151563643) has the molecular formula C14H13ClF6N6 and a molecular weight of 422.79 g/mol. Its IUPAC name is 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID151563643
Molecular FormulaC14H13ClF6N6
Molecular Weight422.79 g/mol
Exact Mass422.13
IUPAC Name6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILES[2H]c1cc([2H])c(-c2nc(N[C@H](C([2H])([2H])[2H])C(F)(F)F)nc(N[C@H](C([2H])([2H])[2H])C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1/i1D3,2D3,4D,5D
InChIKeyQCZAWDGAVJMPTA-SBMWTTRZSA-N
XLogP4.31
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (CID 151563643) is 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is [2H]c1cc([2H])c(-c2nc(N[C@H](C([2H])([2H])[2H])C(F)(F)F)nc(N[C@H](C([2H])([2H])[2H])C(F)(F)F)n2)nc1Cl.
What is the InChIKey of 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QCZAWDGAVJMPTA-SBMWTTRZSA-N. The full InChI is InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1/i1D3,2D3,4D,5D.
What are the key properties of 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 422.79 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3,5-dideuterio-2-pyridinyl)-2-N,4-N-bis[(2R)-1,1,1-trideuterio-3,3,3-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 151563643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).