2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine

C15H24FN5O — CID 124800582

IUPAC2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1C[C@@H]2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C15H24FN5O/c1-19(2)5-6-22-14-7-13-10-21(4-3-20(13)11-14)15-17-8-12(16)9-18-15/h8-9,13-14H,3-7,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyADWURQGPFUTFJP-KGLIPLIRSA-N
MW309.39 g/mol
LogP0.46
Rot. Bonds5

About 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine

2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine (PubChem CID 124800582) has the molecular formula C15H24FN5O and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
PubChem CID124800582
Molecular FormulaC15H24FN5O
Molecular Weight309.39 g/mol
Exact Mass309.20
IUPAC Name2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1C[C@@H]2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C15H24FN5O/c1-19(2)5-6-22-14-7-13-10-21(4-3-20(13)11-14)15-17-8-12(16)9-18-15/h8-9,13-14H,3-7,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyADWURQGPFUTFJP-KGLIPLIRSA-N
XLogP0.46
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365446
(4aR,7aS)-6-(cyclopropylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377536
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402663
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423170
(4R,4aS,7aS)-6-(cyclopropylmethyl)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423186
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97461402
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(3-methylbutyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510735
(4aR,7aS)-6-(cyclobutylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510736
(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510737
(4aR,7aS)-6-(cyclohexylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510738
ethyl 2-[(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate
CID 97510739
2-[(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
CID 97510740

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine (CID 124800582) is 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@H]1C[C@@H]2CN(c3ncc(F)cn3)CCN2C1.
What is the InChIKey of 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is ADWURQGPFUTFJP-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24FN5O/c1-19(2)5-6-22-14-7-13-10-21(4-3-20(13)11-14)15-17-8-12(16)9-18-15/h8-9,13-14H,3-7,10-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 309.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 124800582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).