8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C22H13ClFN3O4 — CID 175347813

IUPAC8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3ccn4c(=O)c(C=O)cnc4c3)c2Cl)cc(F)c1C=O
InChIInChI=1S/C22H13ClFN3O4/c1-31-21-16(11-29)17(24)8-18(26-21)15-4-2-3-14(20(15)23)12-5-6-27-19(7-12)25-9-13(10-28)22(27)30/h2-11H,1H3
InChIKeyHJHSHCRNSWHJIH-UHFFFAOYSA-N
MW437.81 g/mol
LogP3.85
Rot. Bonds5

About 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 175347813) has the molecular formula C22H13ClFN3O4 and a molecular weight of 437.81 g/mol. Its IUPAC name is 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID175347813
Molecular FormulaC22H13ClFN3O4
Molecular Weight437.81 g/mol
Exact Mass437.06
IUPAC Name8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3ccn4c(=O)c(C=O)cnc4c3)c2Cl)cc(F)c1C=O
InChIInChI=1S/C22H13ClFN3O4/c1-31-21-16(11-29)17(24)8-18(26-21)15-4-2-3-14(20(15)23)12-5-6-27-19(7-12)25-9-13(10-28)22(27)30/h2-11H,1H3
InChIKeyHJHSHCRNSWHJIH-UHFFFAOYSA-N
XLogP3.85
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 175347813) is 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1nc(-c2cccc(-c3ccn4c(=O)c(C=O)cnc4c3)c2Cl)cc(F)c1C=O.
What is the InChIKey of 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is HJHSHCRNSWHJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O4/c1-31-21-16(11-29)17(24)8-18(26-21)15-4-2-3-14(20(15)23)12-5-6-27-19(7-12)25-9-13(10-28)22(27)30/h2-11H,1H3.
What are the key properties of 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 437.81 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-3-(4-fluoro-5-formyl-6-methoxy-2-pyridinyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 175347813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).