2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one

C13H14ClFN4O — CID 155203229

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one
SMILESCC1C2=C(CCNC2=O)N(C)C1c1nc(Cl)ncc1F
InChIInChI=1S/C13H14ClFN4O/c1-6-9-8(3-4-16-12(9)20)19(2)11(6)10-7(15)5-17-13(14)18-10/h5-6,11H,3-4H2,1-2H3,(H,16,20)
InChIKeyUSYCHGNQVIXQHQ-UHFFFAOYSA-N
MW296.73 g/mol
LogP1.67
Rot. Bonds1

About 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one

2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 155203229) has the molecular formula C13H14ClFN4O and a molecular weight of 296.73 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID155203229
Molecular FormulaC13H14ClFN4O
Molecular Weight296.73 g/mol
Exact Mass296.08
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one
SMILESCC1C2=C(CCNC2=O)N(C)C1c1nc(Cl)ncc1F
InChIInChI=1S/C13H14ClFN4O/c1-6-9-8(3-4-16-12(9)20)19(2)11(6)10-7(15)5-17-13(14)18-10/h5-6,11H,3-4H2,1-2H3,(H,16,20)
InChIKeyUSYCHGNQVIXQHQ-UHFFFAOYSA-N
XLogP1.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one 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 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one (CID 155203229) is 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one is CC1C2=C(CCNC2=O)N(C)C1c1nc(Cl)ncc1F.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is USYCHGNQVIXQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O/c1-6-9-8(3-4-16-12(9)20)19(2)11(6)10-7(15)5-17-13(14)18-10/h5-6,11H,3-4H2,1-2H3,(H,16,20).
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one?
2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 296.73 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155203229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).