(E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride

C20H22ClN5O — CID 127032512

IUPAC(E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C20H21N5O.ClH/c1-20(2)24-18(21)23-19(22)25(20)16-10-6-7-14(13-16)11-12-17(26)15-8-4-3-5-9-15;/h3-13H,1-2H3,(H4,21,22,23,24);1H/b12-11+;
InChIKeySUXSEXQTAJZOGQ-CALJPSDSSA-N
MW383.88 g/mol
LogP3.19
Rot. Bonds4

About (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride

(E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride (PubChem CID 127032512) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride
PubChem CID127032512
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name(E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C20H21N5O.ClH/c1-20(2)24-18(21)23-19(22)25(20)16-10-6-7-14(13-16)11-12-17(26)15-8-4-3-5-9-15;/h3-13H,1-2H3,(H4,21,22,23,24);1H/b12-11+;
InChIKeySUXSEXQTAJZOGQ-CALJPSDSSA-N
XLogP3.19
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride (CID 127032512) is (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride is CC1(C)N=C(N)N=C(N)N1c1cccc(/C=C/C(=O)c2ccccc2)c1.Cl.
What is the InChIKey of (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride?
The InChIKey is SUXSEXQTAJZOGQ-CALJPSDSSA-N. The full InChI is InChI=1S/C20H21N5O.ClH/c1-20(2)24-18(21)23-19(22)25(20)16-10-6-7-14(13-16)11-12-17(26)15-8-4-3-5-9-15;/h3-13H,1-2H3,(H4,21,22,23,24);1H/b12-11+;.
What are the key properties of (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride?
(E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-phenylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 127032512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).