[(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C16H18N4O3 — CID 97369548

IUPAC[(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3C[C@H](c4ccncn4)O[C@@H]3C2)no1
InChIInChI=1S/C16H18N4O3/c1-10-6-13(19-23-10)16(21)20-5-3-11-7-14(22-15(11)8-20)12-2-4-17-9-18-12/h2,4,6,9,11,14-15H,3,5,7-8H2,1H3/t11-,14+,15+/m0/s1
InChIKeySYDAVSKYJGGILW-NILFDRSVSA-N
MW314.35 g/mol
LogP1.77
Rot. Bonds2

About [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 97369548) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID97369548
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name[(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3C[C@H](c4ccncn4)O[C@@H]3C2)no1
InChIInChI=1S/C16H18N4O3/c1-10-6-13(19-23-10)16(21)20-5-3-11-7-14(22-15(11)8-20)12-2-4-17-9-18-12/h2,4,6,9,11,14-15H,3,5,7-8H2,1H3/t11-,14+,15+/m0/s1
InChIKeySYDAVSKYJGGILW-NILFDRSVSA-N
XLogP1.77
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 97369548) is [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@H]3C[C@H](c4ccncn4)O[C@@H]3C2)no1.
What is the InChIKey of [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is SYDAVSKYJGGILW-NILFDRSVSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-6-13(19-23-10)16(21)20-5-3-11-7-14(22-15(11)8-20)12-2-4-17-9-18-12/h2,4,6,9,11,14-15H,3,5,7-8H2,1H3/t11-,14+,15+/m0/s1.
What are the key properties of [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 314.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 97369548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).