(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

C13H19FN4O — CID 97460269

IUPAC(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C13H19FN4O/c1-17(2)11-8-18(10-4-3-5-19-12(10)11)13-15-6-9(14)7-16-13/h6-7,10-12H,3-5,8H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyIILVSQCFYVHRCA-UTUOFQBUSA-N
MW266.32 g/mol
LogP0.91
Rot. Bonds2

About (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97460269) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97460269
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C13H19FN4O/c1-17(2)11-8-18(10-4-3-5-19-12(10)11)13-15-6-9(14)7-16-13/h6-7,10-12H,3-5,8H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyIILVSQCFYVHRCA-UTUOFQBUSA-N
XLogP0.91
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine with MolForge

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Related Compounds

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
1-[(3S,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97387616
(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
[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone
CID 97460526
(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 (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97460269) is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.
What is the SMILES notation for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The canonical SMILES for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is CN(C)[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is IILVSQCFYVHRCA-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-17(2)11-8-18(10-4-3-5-19-12(10)11)13-15-6-9(14)7-16-13/h6-7,10-12H,3-5,8H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 266.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97460269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).