6-chloropyrido[3,4-d]pyrimidine

C7H4ClN3 — CID 22727455

IUPAC6-chloropyrido[3,4-d]pyrimidine
SMILESClc1cc2cncnc2cn1
InChIInChI=1S/C7H4ClN3/c8-7-1-5-2-9-4-11-6(5)3-10-7/h1-4H
InChIKeyOGOPAVRSPJYRLS-UHFFFAOYSA-N
MW165.58 g/mol
LogP1.68
Rot. Bonds

About 6-chloropyrido[3,4-d]pyrimidine

6-chloropyrido[3,4-d]pyrimidine (PubChem CID 22727455) has the molecular formula C7H4ClN3 and a molecular weight of 165.58 g/mol. Its IUPAC name is 6-chloropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloropyrido[3,4-d]pyrimidine
PubChem CID22727455
Molecular FormulaC7H4ClN3
Molecular Weight165.58 g/mol
Exact Mass165.01
IUPAC Name6-chloropyrido[3,4-d]pyrimidine
SMILESClc1cc2cncnc2cn1
InChIInChI=1S/C7H4ClN3/c8-7-1-5-2-9-4-11-6(5)3-10-7/h1-4H
InChIKeyOGOPAVRSPJYRLS-UHFFFAOYSA-N
XLogP1.68
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 51.68
H-Bond Donors ≤ 50
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-chloropyrido[3,4-d]pyrimidine?
The IUPAC name of 6-chloropyrido[3,4-d]pyrimidine (CID 22727455) is 6-chloropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloropyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-chloropyrido[3,4-d]pyrimidine is Clc1cc2cncnc2cn1.
What is the InChIKey of 6-chloropyrido[3,4-d]pyrimidine?
The InChIKey is OGOPAVRSPJYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3/c8-7-1-5-2-9-4-11-6(5)3-10-7/h1-4H.
What are the key properties of 6-chloropyrido[3,4-d]pyrimidine?
6-chloropyrido[3,4-d]pyrimidine has a molecular weight of 165.58 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 22727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).