3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one

C19H14ClN3O — CID 53382849

IUPAC3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3ccccc3nc2ncn1CCc1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O/c20-15-7-5-13(6-8-15)9-10-23-12-21-18-16(19(23)24)11-14-3-1-2-4-17(14)22-18/h1-8,11-12H,9-10H2
InChIKeyUMERXSQDAPUFCS-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.84
Rot. Bonds3

About 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one

3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one (PubChem CID 53382849) has the molecular formula C19H14ClN3O and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one
PubChem CID53382849
Molecular FormulaC19H14ClN3O
Molecular Weight335.79 g/mol
Exact Mass335.08
IUPAC Name3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3ccccc3nc2ncn1CCc1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O/c20-15-7-5-13(6-8-15)9-10-23-12-21-18-16(19(23)24)11-14-3-1-2-4-17(14)22-18/h1-8,11-12H,9-10H2
InChIKeyUMERXSQDAPUFCS-UHFFFAOYSA-N
XLogP3.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one (CID 53382849) is 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one is O=c1c2cc3ccccc3nc2ncn1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one?
The InChIKey is UMERXSQDAPUFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O/c20-15-7-5-13(6-8-15)9-10-23-12-21-18-16(19(23)24)11-14-3-1-2-4-17(14)22-18/h1-8,11-12H,9-10H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one?
3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one has a molecular weight of 335.79 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 53382849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).