2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

C13H13ClF3N3O — CID 167362930

IUPAC2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCN1C(=O)C2(CCC(C(F)(F)F)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H13ClF3N3O/c1-20-8-6-18-11(14)19-9(8)12(10(20)21)4-2-7(3-5-12)13(15,16)17/h6-7H,2-5H2,1H3
InChIKeyUGQJENVNICMTDZ-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.10
Rot. Bonds

About 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (PubChem CID 167362930) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
PubChem CID167362930
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCN1C(=O)C2(CCC(C(F)(F)F)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H13ClF3N3O/c1-20-8-6-18-11(14)19-9(8)12(10(20)21)4-2-7(3-5-12)13(15,16)17/h6-7H,2-5H2,1H3
InChIKeyUGQJENVNICMTDZ-UHFFFAOYSA-N
XLogP3.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The IUPAC name of 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (CID 167362930) is 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.
What is the SMILES notation for 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The canonical SMILES for 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is CN1C(=O)C2(CCC(C(F)(F)F)CC2)c2nc(Cl)ncc21.
What is the InChIKey of 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The InChIKey is UGQJENVNICMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-20-8-6-18-11(14)19-9(8)12(10(20)21)4-2-7(3-5-12)13(15,16)17/h6-7H,2-5H2,1H3.
What are the key properties of 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one has a molecular weight of 319.71 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chloro-5'-methyl-4-(trifluoromethyl)spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is sourced from PubChem (CID 167362930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).