2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one

C12H12ClFN4O — CID 155203286

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC1C2=C(CCNC2=O)NC1c1nc(Cl)ncc1F
InChIInChI=1S/C12H12ClFN4O/c1-5-8-7(2-3-15-11(8)19)17-9(5)10-6(14)4-16-12(13)18-10/h4-5,9,17H,2-3H2,1H3,(H,15,19)
InChIKeyNEUDASNRPWTUJA-UHFFFAOYSA-N
MW282.71 g/mol
LogP1.32
Rot. Bonds1

About 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one

2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155203286) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID155203286
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC1C2=C(CCNC2=O)NC1c1nc(Cl)ncc1F
InChIInChI=1S/C12H12ClFN4O/c1-5-8-7(2-3-15-11(8)19)17-9(5)10-6(14)4-16-12(13)18-10/h4-5,9,17H,2-3H2,1H3,(H,15,19)
InChIKeyNEUDASNRPWTUJA-UHFFFAOYSA-N
XLogP1.32
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one (CID 155203286) is 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one is CC1C2=C(CCNC2=O)NC1c1nc(Cl)ncc1F.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NEUDASNRPWTUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-5-8-7(2-3-15-11(8)19)17-9(5)10-6(14)4-16-12(13)18-10/h4-5,9,17H,2-3H2,1H3,(H,15,19).
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one?
2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 282.71 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155203286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).