ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride

C14H20ClN5O2 — CID 6602962

IUPACethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1.Cl
InChIInChI=1S/C14H19N5O2.ClH/c1-4-21-11(20)9-6-5-7-10(8-9)19-13(16)17-12(15)18-14(19,2)3;/h5-8H,4H2,1-3H3,(H4,15,16,17,18);1H
InChIKeyXAVNBAPLEZJUSM-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.47
Rot. Bonds3

About ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride

ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride (PubChem CID 6602962) has the molecular formula C14H20ClN5O2 and a molecular weight of 325.80 g/mol. Its IUPAC name is ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride
PubChem CID6602962
Molecular FormulaC14H20ClN5O2
Molecular Weight325.80 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1.Cl
InChIInChI=1S/C14H19N5O2.ClH/c1-4-21-11(20)9-6-5-7-10(8-9)19-13(16)17-12(15)18-14(19,2)3;/h5-8H,4H2,1-3H3,(H4,15,16,17,18);1H
InChIKeyXAVNBAPLEZJUSM-UHFFFAOYSA-N
XLogP1.47
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride?
The IUPAC name of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride (CID 6602962) is ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride?
The canonical SMILES for ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride is CCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1.Cl.
What is the InChIKey of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride?
The InChIKey is XAVNBAPLEZJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.ClH/c1-4-21-11(20)9-6-5-7-10(8-9)19-13(16)17-12(15)18-14(19,2)3;/h5-8H,4H2,1-3H3,(H4,15,16,17,18);1H.
What are the key properties of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride?
ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate;hydrochloride is sourced from PubChem (CID 6602962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).