2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane

C23H41N7OS — CID 145106413

IUPAC2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane
SMILESCCC.CCN(CCNc1nc(C)cc(C)n1)C(=O)c1ccccc1N.CS.[H]N=C.[H]N=C
InChIInChI=1S/C17H23N5O.C3H8.2CH3N.CH4S/c1-4-22(16(23)14-7-5-6-8-15(14)18)10-9-19-17-20-12(2)11-13(3)21-17;1-3-2;3*1-2/h5-8,11H,4,9-10,18H2,1-3H3,(H,19,20,21);3H2,1-2H3;2*2H,1H2;2H,1H3
InChIKeyPRPKMCNHOYADIV-UHFFFAOYSA-N
MW463.70 g/mol
LogP4.74
Rot. Bonds6

About 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane

2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane (PubChem CID 145106413) has the molecular formula C23H41N7OS and a molecular weight of 463.70 g/mol. Its IUPAC name is 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane.

Molecular Properties

Compound Name2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane
PubChem CID145106413
Molecular FormulaC23H41N7OS
Molecular Weight463.70 g/mol
Exact Mass463.31
IUPAC Name2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane
SMILESCCC.CCN(CCNc1nc(C)cc(C)n1)C(=O)c1ccccc1N.CS.[H]N=C.[H]N=C
InChIInChI=1S/C17H23N5O.C3H8.2CH3N.CH4S/c1-4-22(16(23)14-7-5-6-8-15(14)18)10-9-19-17-20-12(2)11-13(3)21-17;1-3-2;3*1-2/h5-8,11H,4,9-10,18H2,1-3H3,(H,19,20,21);3H2,1-2H3;2*2H,1H2;2H,1H3
InChIKeyPRPKMCNHOYADIV-UHFFFAOYSA-N
XLogP4.74
TPSA131.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.70
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane?
The IUPAC name of 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane (CID 145106413) is 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane.
What is the SMILES notation for 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane?
The canonical SMILES for 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane is CCC.CCN(CCNc1nc(C)cc(C)n1)C(=O)c1ccccc1N.CS.[H]N=C.[H]N=C.
What is the InChIKey of 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane?
The InChIKey is PRPKMCNHOYADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.C3H8.2CH3N.CH4S/c1-4-22(16(23)14-7-5-6-8-15(14)18)10-9-19-17-20-12(2)11-13(3)21-17;1-3-2;3*1-2/h5-8,11H,4,9-10,18H2,1-3H3,(H,19,20,21);3H2,1-2H3;2*2H,1H2;2H,1H3.
What are the key properties of 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane?
2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane has a molecular weight of 463.70 g/mol, XLogP of 4.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethylbenzamide;methanethiol;methanimine;propane is sourced from PubChem (CID 145106413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).