2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

C12H12ClF2N3O — CID 167362955

IUPAC2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCN1C(=O)C2(CCC(F)(F)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClF2N3O/c1-18-7-6-16-10(13)17-8(7)11(9(18)19)2-4-12(14,15)5-3-11/h6H,2-5H2,1H3
InChIKeyQAZUDWICFFLVJD-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.55
Rot. Bonds

About 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (PubChem CID 167362955) has the molecular formula C12H12ClF2N3O and a molecular weight of 287.70 g/mol. Its IUPAC name is 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
PubChem CID167362955
Molecular FormulaC12H12ClF2N3O
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCN1C(=O)C2(CCC(F)(F)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClF2N3O/c1-18-7-6-16-10(13)17-8(7)11(9(18)19)2-4-12(14,15)5-3-11/h6H,2-5H2,1H3
InChIKeyQAZUDWICFFLVJD-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The IUPAC name of 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (CID 167362955) is 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.
What is the SMILES notation for 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The canonical SMILES for 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is CN1C(=O)C2(CCC(F)(F)CC2)c2nc(Cl)ncc21.
What is the InChIKey of 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The InChIKey is QAZUDWICFFLVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O/c1-18-7-6-16-10(13)17-8(7)11(9(18)19)2-4-12(14,15)5-3-11/h6H,2-5H2,1H3.
What are the key properties of 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one has a molecular weight of 287.70 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chloro-4,4-difluoro-5'-methylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is sourced from PubChem (CID 167362955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).