6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine

C20H18Cl2F2N4O2 — CID 142381002

IUPAC6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine
SMILESCCc1c(OC)cc(OC)c(Cl)c1-c1nc(N2CC(F)(F)C2)c2cc(Cl)ncc2n1
InChIInChI=1S/C20H18Cl2F2N4O2/c1-4-10-13(29-2)6-14(30-3)17(22)16(10)18-26-12-7-25-15(21)5-11(12)19(27-18)28-8-20(23,24)9-28/h5-7H,4,8-9H2,1-3H3
InChIKeyRJGPQVSUSSFJCI-UHFFFAOYSA-N
MW455.29 g/mol
LogP5.03
Rot. Bonds5

About 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine

6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine (PubChem CID 142381002) has the molecular formula C20H18Cl2F2N4O2 and a molecular weight of 455.29 g/mol. Its IUPAC name is 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine
PubChem CID142381002
Molecular FormulaC20H18Cl2F2N4O2
Molecular Weight455.29 g/mol
Exact Mass454.08
IUPAC Name6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine
SMILESCCc1c(OC)cc(OC)c(Cl)c1-c1nc(N2CC(F)(F)C2)c2cc(Cl)ncc2n1
InChIInChI=1S/C20H18Cl2F2N4O2/c1-4-10-13(29-2)6-14(30-3)17(22)16(10)18-26-12-7-25-15(21)5-11(12)19(27-18)28-8-20(23,24)9-28/h5-7H,4,8-9H2,1-3H3
InChIKeyRJGPQVSUSSFJCI-UHFFFAOYSA-N
XLogP5.03
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine (CID 142381002) is 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine is CCc1c(OC)cc(OC)c(Cl)c1-c1nc(N2CC(F)(F)C2)c2cc(Cl)ncc2n1.
What is the InChIKey of 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine?
The InChIKey is RJGPQVSUSSFJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O2/c1-4-10-13(29-2)6-14(30-3)17(22)16(10)18-26-12-7-25-15(21)5-11(12)19(27-18)28-8-20(23,24)9-28/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine?
6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine has a molecular weight of 455.29 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 142381002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).