2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one

C18H27N5O — CID 71894643

IUPAC2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one
SMILESCCN1CCN(CCNc2nc3ccc(C)cc3c(=O)n2C)CC1
InChIInChI=1S/C18H27N5O/c1-4-22-9-11-23(12-10-22)8-7-19-18-20-16-6-5-14(2)13-15(16)17(24)21(18)3/h5-6,13H,4,7-12H2,1-3H3,(H,19,20)
InChIKeyBOPGAWFIMZIJGB-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.29
Rot. Bonds5

About 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one

2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one (PubChem CID 71894643) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one
PubChem CID71894643
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one
SMILESCCN1CCN(CCNc2nc3ccc(C)cc3c(=O)n2C)CC1
InChIInChI=1S/C18H27N5O/c1-4-22-9-11-23(12-10-22)8-7-19-18-20-16-6-5-14(2)13-15(16)17(24)21(18)3/h5-6,13H,4,7-12H2,1-3H3,(H,19,20)
InChIKeyBOPGAWFIMZIJGB-UHFFFAOYSA-N
XLogP1.29
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one (CID 71894643) is 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one is CCN1CCN(CCNc2nc3ccc(C)cc3c(=O)n2C)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one?
The InChIKey is BOPGAWFIMZIJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-4-22-9-11-23(12-10-22)8-7-19-18-20-16-6-5-14(2)13-15(16)17(24)21(18)3/h5-6,13H,4,7-12H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one?
2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one has a molecular weight of 329.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)ethylamino]-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 71894643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).