6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one

C19H18ClN3O — CID 136592091

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one
SMILESCC=c1c(Cc2ccc(Cl)nc2)cc2c(=O)[nH]cnc2c1=CCC
InChIInChI=1S/C19H18ClN3O/c1-3-5-15-14(4-2)13(8-12-6-7-17(20)21-10-12)9-16-18(15)22-11-23-19(16)24/h4-7,9-11H,3,8H2,1-2H3,(H,22,23,24)
InChIKeyIBVYTOSJOHGXGY-UHFFFAOYSA-N
MW339.83 g/mol
LogP2.55
Rot. Bonds3

About 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one

6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one (PubChem CID 136592091) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one
PubChem CID136592091
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one
SMILESCC=c1c(Cc2ccc(Cl)nc2)cc2c(=O)[nH]cnc2c1=CCC
InChIInChI=1S/C19H18ClN3O/c1-3-5-15-14(4-2)13(8-12-6-7-17(20)21-10-12)9-16-18(15)22-11-23-19(16)24/h4-7,9-11H,3,8H2,1-2H3,(H,22,23,24)
InChIKeyIBVYTOSJOHGXGY-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one (CID 136592091) is 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one is CC=c1c(Cc2ccc(Cl)nc2)cc2c(=O)[nH]cnc2c1=CCC.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one?
The InChIKey is IBVYTOSJOHGXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-3-5-15-14(4-2)13(8-12-6-7-17(20)21-10-12)9-16-18(15)22-11-23-19(16)24/h4-7,9-11H,3,8H2,1-2H3,(H,22,23,24).
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one?
6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one has a molecular weight of 339.83 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-7-ethylidene-8-propylidene-3H-quinazolin-4-one is sourced from PubChem (CID 136592091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).