6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine

C10H14ClF2N5 — CID 161323439

IUPAC6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILES[2H]C([2H])([2H])C([2H])(Nc1nc(Cl)nc(NC2CC(F)(F)C2)n1)C([2H])([2H])[2H]
InChIInChI=1S/C10H14ClF2N5/c1-5(2)14-8-16-7(11)17-9(18-8)15-6-3-10(12,13)4-6/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17,18)/i1D3,2D3,5D
InChIKeyVKLKMERPLIQJCY-TXVPSQRDSA-N
MW284.75 g/mol
LogP2.55
Rot. Bonds6

About 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine

6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 161323439) has the molecular formula C10H14ClF2N5 and a molecular weight of 284.75 g/mol. Its IUPAC name is 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine
PubChem CID161323439
Molecular FormulaC10H14ClF2N5
Molecular Weight284.75 g/mol
Exact Mass284.13
IUPAC Name6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILES[2H]C([2H])([2H])C([2H])(Nc1nc(Cl)nc(NC2CC(F)(F)C2)n1)C([2H])([2H])[2H]
InChIInChI=1S/C10H14ClF2N5/c1-5(2)14-8-16-7(11)17-9(18-8)15-6-3-10(12,13)4-6/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17,18)/i1D3,2D3,5D
InChIKeyVKLKMERPLIQJCY-TXVPSQRDSA-N
XLogP2.55
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-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-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine (CID 161323439) is 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine is [2H]C([2H])([2H])C([2H])(Nc1nc(Cl)nc(NC2CC(F)(F)C2)n1)C([2H])([2H])[2H].
What is the InChIKey of 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VKLKMERPLIQJCY-TXVPSQRDSA-N. The full InChI is InChI=1S/C10H14ClF2N5/c1-5(2)14-8-16-7(11)17-9(18-8)15-6-3-10(12,13)4-6/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17,18)/i1D3,2D3,5D.
What are the key properties of 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 284.75 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 161323439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).