7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one

C21H23ClN4O2 — CID 134143025

IUPAC7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one
SMILESCn1c(NCCc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN4O2/c1-25-20(27)18-7-4-16(22)14-19(18)24-21(25)23-9-8-15-2-5-17(6-3-15)26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24)
InChIKeyITUQTYPWBFMQOR-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.08
Rot. Bonds5

About 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one

7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one (PubChem CID 134143025) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one
PubChem CID134143025
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one
SMILESCn1c(NCCc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN4O2/c1-25-20(27)18-7-4-16(22)14-19(18)24-21(25)23-9-8-15-2-5-17(6-3-15)26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24)
InChIKeyITUQTYPWBFMQOR-UHFFFAOYSA-N
XLogP3.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one?
The IUPAC name of 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one (CID 134143025) is 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one is Cn1c(NCCc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one?
The InChIKey is ITUQTYPWBFMQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-25-20(27)18-7-4-16(22)14-19(18)24-21(25)23-9-8-15-2-5-17(6-3-15)26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24).
What are the key properties of 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one?
7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one has a molecular weight of 398.89 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one is sourced from PubChem (CID 134143025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).