2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine

C13H18FN3O — CID 89475422

IUPAC2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(C2CN3CCCNC3N2)cc1F
InChIInChI=1S/C13H18FN3O/c1-18-12-4-3-9(7-10(12)14)11-8-17-6-2-5-15-13(17)16-11/h3-4,7,11,13,15-16H,2,5-6,8H2,1H3
InChIKeyDOAAMDANHWTGIC-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.06
Rot. Bonds2

About 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine

2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine (PubChem CID 89475422) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine
PubChem CID89475422
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(C2CN3CCCNC3N2)cc1F
InChIInChI=1S/C13H18FN3O/c1-18-12-4-3-9(7-10(12)14)11-8-17-6-2-5-15-13(17)16-11/h3-4,7,11,13,15-16H,2,5-6,8H2,1H3
InChIKeyDOAAMDANHWTGIC-UHFFFAOYSA-N
XLogP1.06
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-ol
CID 83834988
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CID 171193072
(3R)-3-(3-fluoro-4-methoxyphenyl)morpholine;hydrochloride
CID 171192539
3-(3-fluoro-4-methoxyphenyl)azetidine
CID 82280860
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275
5-(3-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 112693405
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858598
2-[4-(3-fluoro-4-methoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980141
4-(2,2-dimethylcyclopropyl)-2-fluoro-1-methoxybenzene
CID 165178047
2-(3-fluoro-4-propan-2-yloxyphenyl)piperidine
CID 82291972
3-ethyl-5-(3-fluoro-4-methoxyphenyl)-1,4-thiazinane 1,1-dioxide
CID 66231238
3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,4-thiazepane 1-oxide
CID 66232634

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine (CID 89475422) is 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine is COc1ccc(C2CN3CCCNC3N2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
The InChIKey is DOAAMDANHWTGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-18-12-4-3-9(7-10(12)14)11-8-17-6-2-5-15-13(17)16-11/h3-4,7,11,13,15-16H,2,5-6,8H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine?
2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine has a molecular weight of 251.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 89475422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).