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

C16H17N5O2 — CID 97369736

IUPAC[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@H]2C[C@@H](c3ccncn3)O[C@@H]2C1
InChIInChI=1S/C16H17N5O2/c22-16(12-1-5-19-20-8-12)21-6-3-11-7-14(23-15(11)9-21)13-2-4-17-10-18-13/h1-2,4-5,8,10-11,14-15H,3,6-7,9H2/t11-,14-,15+/m0/s1
InChIKeyZBMWUPAIOQKZTO-TUKIKUTGSA-N
MW311.34 g/mol
LogP1.26
Rot. Bonds2

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

[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone (PubChem CID 97369736) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
PubChem CID97369736
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@H]2C[C@@H](c3ccncn3)O[C@@H]2C1
InChIInChI=1S/C16H17N5O2/c22-16(12-1-5-19-20-8-12)21-6-3-11-7-14(23-15(11)9-21)13-2-4-17-10-18-13/h1-2,4-5,8,10-11,14-15H,3,6-7,9H2/t11-,14-,15+/m0/s1
InChIKeyZBMWUPAIOQKZTO-TUKIKUTGSA-N
XLogP1.26
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369574
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97369733
(2R,3aS,7aS)-6-(pyridin-3-ylmethyl)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369535
[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369503
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 97385070
[(2R,3aR,6aR)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 133135852
(2S,3aS,7aS)-2-pyrimidin-4-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369723
[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
CID 97409985
(3-bromopyrrolidin-1-yl)-pyridazin-4-ylmethanone
CID 104672542
[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131683967
[(2S,3aS,7aS)-2-[2-(dimethylamino)pyrimidin-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97392711
[3-(methylamino)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 104671679

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone (CID 97369736) is [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CC[C@H]2C[C@@H](c3ccncn3)O[C@@H]2C1.
What is the InChIKey of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone?
The InChIKey is ZBMWUPAIOQKZTO-TUKIKUTGSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-16(12-1-5-19-20-8-12)21-6-3-11-7-14(23-15(11)9-21)13-2-4-17-10-18-13/h1-2,4-5,8,10-11,14-15H,3,6-7,9H2/t11-,14-,15+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone?
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone has a molecular weight of 311.34 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97369736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).