[(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone

C14H19N3O2 — CID 97475761

IUPAC[(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone
SMILESCC[C@@H]1OC[C@H]2CN(C(=O)c3ncccn3)CC[C@H]21
InChIInChI=1S/C14H19N3O2/c1-2-12-11-4-7-17(8-10(11)9-19-12)14(18)13-15-5-3-6-16-13/h3,5-6,10-12H,2,4,7-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyCEFQLMYSYCOCCB-UTUOFQBUSA-N
MW261.32 g/mol
LogP1.36
Rot. Bonds2

About [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone

[(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone (PubChem CID 97475761) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone
PubChem CID97475761
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name[(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone
SMILESCC[C@@H]1OC[C@H]2CN(C(=O)c3ncccn3)CC[C@H]21
InChIInChI=1S/C14H19N3O2/c1-2-12-11-4-7-17(8-10(11)9-19-12)14(18)13-15-5-3-6-16-13/h3,5-6,10-12H,2,4,7-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyCEFQLMYSYCOCCB-UTUOFQBUSA-N
XLogP1.36
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone with MolForge

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Related Compounds

2-[(3aR,7S,7aS)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97387663
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
CID 97419498
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
CID 97419728
(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-pyrimidin-2-ylmethanone
CID 118739142
[3-(Ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 118741093
2-{3-[(Cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}pyrimidine
CID 124051180
8-{[4-(2-Pyrimidinyl)-1-piperazinyl]acetyl}-1-oxa-8-azaspiro[4.5]decane
CID 56874306
[4-(Hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl](2-pyrimidinyl)methanone
CID 91922261
2-(dimethylamino)-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanone
CID 131643662
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
CID 133142799
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
CID 133142818
[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
CID 133144337

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone (CID 97475761) is [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone is CC[C@@H]1OC[C@H]2CN(C(=O)c3ncccn3)CC[C@H]21.
What is the InChIKey of [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
The InChIKey is CEFQLMYSYCOCCB-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-12-11-4-7-17(8-10(11)9-19-12)14(18)13-15-5-3-6-16-13/h3,5-6,10-12H,2,4,7-9H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
[(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone has a molecular weight of 261.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7aR)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97475761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).