2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine

C13H24ClN6O+ — CID 5058079

IUPAC2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)Nc1nc(Cl)nc(NCC[NH+]2CCOCC2)n1
InChIInChI=1S/C13H23ClN6O/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-4-5-20-6-8-21-9-7-20/h4-9H2,1-3H3,(H2,15,16,17,18,19)/p+1
InChIKeyVLEYFASNNKNIEV-UHFFFAOYSA-O
MW315.83 g/mol
LogP0.06
Rot. Bonds5

About 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine

2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 5058079) has the molecular formula C13H24ClN6O+ and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID5058079
Molecular FormulaC13H24ClN6O+
Molecular Weight315.83 g/mol
Exact Mass315.17
IUPAC Name2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)Nc1nc(Cl)nc(NCC[NH+]2CCOCC2)n1
InChIInChI=1S/C13H23ClN6O/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-4-5-20-6-8-21-9-7-20/h4-9H2,1-3H3,(H2,15,16,17,18,19)/p+1
InChIKeyVLEYFASNNKNIEV-UHFFFAOYSA-O
XLogP0.06
TPSA76.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 5058079) is 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine is CC(C)(C)Nc1nc(Cl)nc(NCC[NH+]2CCOCC2)n1.
What is the InChIKey of 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VLEYFASNNKNIEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23ClN6O/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-4-5-20-6-8-21-9-7-20/h4-9H2,1-3H3,(H2,15,16,17,18,19)/p+1.
What are the key properties of 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 315.83 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5058079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).