CID 90054965

C20H19Cl2N3O3 — CID 90054965

IUPAC—
SMILESCC1(C)Oc2ccc(-c3ccnc(Cl)c3Cl)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C20H19Cl2N3O3/c1-18(2)19(8-26-9-19)20(10-27-17(23)25-20)13-7-11(3-4-14(13)28-18)12-5-6-24-16(22)15(12)21/h3-7H,8-10H2,1-2H3,(H2,23,25)
InChIKeySEAPOZKSVDOWPZ-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.78
Rot. Bonds1

About CID 90054965

CID 90054965 (PubChem CID 90054965) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol.

Molecular Properties

Compound NameCID 90054965
PubChem CID90054965
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name—
SMILESCC1(C)Oc2ccc(-c3ccnc(Cl)c3Cl)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C20H19Cl2N3O3/c1-18(2)19(8-26-9-19)20(10-27-17(23)25-20)13-7-11(3-4-14(13)28-18)12-5-6-24-16(22)15(12)21/h3-7H,8-10H2,1-2H3,(H2,23,25)
InChIKeySEAPOZKSVDOWPZ-UHFFFAOYSA-N
XLogP3.78
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 CID 90054965?
The IUPAC name of CID 90054965 (CID 90054965) is not available.
What is the SMILES notation for CID 90054965?
The canonical SMILES for CID 90054965 is CC1(C)Oc2ccc(-c3ccnc(Cl)c3Cl)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 90054965?
The InChIKey is SEAPOZKSVDOWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-18(2)19(8-26-9-19)20(10-27-17(23)25-20)13-7-11(3-4-14(13)28-18)12-5-6-24-16(22)15(12)21/h3-7H,8-10H2,1-2H3,(H2,23,25).
What are the key properties of CID 90054965?
CID 90054965 has a molecular weight of 420.30 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90054965 is sourced from PubChem (CID 90054965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).