4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

C15H25ClN6O — CID 118432299

IUPAC4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESC#CCNc1nc(NCC2CCCCC2)nc(N(C)OC)n1.Cl
InChIInChI=1S/C15H24N6O.ClH/c1-4-10-16-13-18-14(20-15(19-13)21(2)22-3)17-11-12-8-6-5-7-9-12;/h1,12H,5-11H2,2-3H3,(H2,16,17,18,19,20);1H
InChIKeyJDEOQGMFXIVJGU-UHFFFAOYSA-N
MW340.86 g/mol
LogP2.33
Rot. Bonds7

About 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 118432299) has the molecular formula C15H25ClN6O and a molecular weight of 340.86 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID118432299
Molecular FormulaC15H25ClN6O
Molecular Weight340.86 g/mol
Exact Mass340.18
IUPAC Name4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESC#CCNc1nc(NCC2CCCCC2)nc(N(C)OC)n1.Cl
InChIInChI=1S/C15H24N6O.ClH/c1-4-10-16-13-18-14(20-15(19-13)21(2)22-3)17-11-12-8-6-5-7-9-12;/h1,12H,5-11H2,2-3H3,(H2,16,17,18,19,20);1H
InChIKeyJDEOQGMFXIVJGU-UHFFFAOYSA-N
XLogP2.33
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 118432299) is 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is C#CCNc1nc(NCC2CCCCC2)nc(N(C)OC)n1.Cl.
What is the InChIKey of 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is JDEOQGMFXIVJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O.ClH/c1-4-10-16-13-18-14(20-15(19-13)21(2)22-3)17-11-12-8-6-5-7-9-12;/h1,12H,5-11H2,2-3H3,(H2,16,17,18,19,20);1H.
What are the key properties of 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 340.86 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 118432299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).