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

C13H16ClN3O2 — CID 167362927

IUPAC2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCN1C(=O)C2(CCC(C)(O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H16ClN3O2/c1-12(19)3-5-13(6-4-12)9-8(17(2)10(13)18)7-15-11(14)16-9/h7,19H,3-6H2,1-2H3
InChIKeyDQHSCIVJKHPFNV-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.67
Rot. Bonds

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

2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (PubChem CID 167362927) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
PubChem CID167362927
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCN1C(=O)C2(CCC(C)(O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H16ClN3O2/c1-12(19)3-5-13(6-4-12)9-8(17(2)10(13)18)7-15-11(14)16-9/h7,19H,3-6H2,1-2H3
InChIKeyDQHSCIVJKHPFNV-UHFFFAOYSA-N
XLogP1.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one with MolForge

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Related Compounds

2'-chloro-5'-methyl-6'-oxospiro[piperidine-4,7'-pyrrolo[3,2-d]pyrimidine]-1-carboxylic acid
CID 175291268
2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane
CID 158651053
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide
CID 167163650
5'-methyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362920
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-cyclohexane]-1'-ol
CID 164568760
8'-chloro-1'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 167311008
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 86637523
2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 58214903
1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107405881
1-(5-amino-2-chloropyrimidin-4-yl)-4-methylazepan-4-ol
CID 114044014
(6aS)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947
7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864

Frequently Asked Questions

What is the IUPAC name of 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The IUPAC name of 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (CID 167362927) is 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.
What is the SMILES notation for 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The canonical SMILES for 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is CN1C(=O)C2(CCC(C)(O)CC2)c2nc(Cl)ncc21.
What is the InChIKey of 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The InChIKey is DQHSCIVJKHPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-12(19)3-5-13(6-4-12)9-8(17(2)10(13)18)7-15-11(14)16-9/h7,19H,3-6H2,1-2H3.
What are the key properties of 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one has a molecular weight of 281.74 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is sourced from PubChem (CID 167362927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).