4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine

C17H14ClIN4O — CID 155340979

IUPAC4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine
SMILESClc1nccc2c(N3CCOCC3)nc(-c3cccc(I)c3)nc12
InChIInChI=1S/C17H14ClIN4O/c18-15-14-13(4-5-20-15)17(23-6-8-24-9-7-23)22-16(21-14)11-2-1-3-12(19)10-11/h1-5,10H,6-9H2
InChIKeyXMUQYQLAVISDBV-UHFFFAOYSA-N
MW452.68 g/mol
LogP3.79
Rot. Bonds2

About 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine

4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine (PubChem CID 155340979) has the molecular formula C17H14ClIN4O and a molecular weight of 452.68 g/mol. Its IUPAC name is 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine
PubChem CID155340979
Molecular FormulaC17H14ClIN4O
Molecular Weight452.68 g/mol
Exact Mass451.99
IUPAC Name4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine
SMILESClc1nccc2c(N3CCOCC3)nc(-c3cccc(I)c3)nc12
InChIInChI=1S/C17H14ClIN4O/c18-15-14-13(4-5-20-15)17(23-6-8-24-9-7-23)22-16(21-14)11-2-1-3-12(19)10-11/h1-5,10H,6-9H2
InChIKeyXMUQYQLAVISDBV-UHFFFAOYSA-N
XLogP3.79
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine (CID 155340979) is 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine is Clc1nccc2c(N3CCOCC3)nc(-c3cccc(I)c3)nc12.
What is the InChIKey of 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is XMUQYQLAVISDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN4O/c18-15-14-13(4-5-20-15)17(23-6-8-24-9-7-23)22-16(21-14)11-2-1-3-12(19)10-11/h1-5,10H,6-9H2.
What are the key properties of 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine?
4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 452.68 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-2-(3-iodophenyl)pyrido[3,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155340979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).