4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one

C6H2ClF2N3O — CID 126970390

IUPAC4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2ncnc(Cl)c2C1(F)F
InChIInChI=1S/C6H2ClF2N3O/c7-3-2-4(11-1-10-3)12-5(13)6(2,8)9/h1H,(H,10,11,12,13)
InChIKeyKCJLBTWGPXTUTE-UHFFFAOYSA-N
MW205.55 g/mol
LogP1.17
Rot. Bonds

About 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 126970390) has the molecular formula C6H2ClF2N3O and a molecular weight of 205.55 g/mol. Its IUPAC name is 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID126970390
Molecular FormulaC6H2ClF2N3O
Molecular Weight205.55 g/mol
Exact Mass204.99
IUPAC Name4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2ncnc(Cl)c2C1(F)F
InChIInChI=1S/C6H2ClF2N3O/c7-3-2-4(11-1-10-3)12-5(13)6(2,8)9/h1H,(H,10,11,12,13)
InChIKeyKCJLBTWGPXTUTE-UHFFFAOYSA-N
XLogP1.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.55
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 126970390) is 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Nc2ncnc(Cl)c2C1(F)F.
What is the InChIKey of 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is KCJLBTWGPXTUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF2N3O/c7-3-2-4(11-1-10-3)12-5(13)6(2,8)9/h1H,(H,10,11,12,13).
What are the key properties of 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 205.55 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 126970390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).