2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane

C25H41N5O2 — CID 91004309

IUPAC2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane
SMILESCC.CCC.CCNc1nc(C)nc(NCC)n1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C8H15N5.2C6H6O.C3H8.C2H6/c1-4-9-7-11-6(3)12-8(13-7)10-5-2;2*7-6-4-2-1-3-5-6;1-3-2;1-2/h4-5H2,1-3H3,(H2,9,10,11,12,13);2*1-5,7H;3H2,1-2H3;1-2H3
InChIKeyVMKNNVLCEBCLRI-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.27
Rot. Bonds4

About 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane

2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane (PubChem CID 91004309) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane.

Molecular Properties

Compound Name2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane
PubChem CID91004309
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC Name2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane
SMILESCC.CCC.CCNc1nc(C)nc(NCC)n1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C8H15N5.2C6H6O.C3H8.C2H6/c1-4-9-7-11-6(3)12-8(13-7)10-5-2;2*7-6-4-2-1-3-5-6;1-3-2;1-2/h4-5H2,1-3H3,(H2,9,10,11,12,13);2*1-5,7H;3H2,1-2H3;1-2H3
InChIKeyVMKNNVLCEBCLRI-UHFFFAOYSA-N
XLogP6.27
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane?
The IUPAC name of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane (CID 91004309) is 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane.
What is the SMILES notation for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane?
The canonical SMILES for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane is CC.CCC.CCNc1nc(C)nc(NCC)n1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane?
The InChIKey is VMKNNVLCEBCLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5.2C6H6O.C3H8.C2H6/c1-4-9-7-11-6(3)12-8(13-7)10-5-2;2*7-6-4-2-1-3-5-6;1-3-2;1-2/h4-5H2,1-3H3,(H2,9,10,11,12,13);2*1-5,7H;3H2,1-2H3;1-2H3.
What are the key properties of 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane?
2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane has a molecular weight of 443.64 g/mol, XLogP of 6.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine;ethane;phenol;propane is sourced from PubChem (CID 91004309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).