(2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

C16H19N5O2 — CID 97392581

IUPAC(2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCOc1cc(N2CC[C@@H]3O[C@@H](c4ccncn4)C[C@H]3C2)ncn1
InChIInChI=1S/C16H19N5O2/c1-22-16-7-15(19-10-20-16)21-5-3-13-11(8-21)6-14(23-13)12-2-4-17-9-18-12/h2,4,7,9-11,13-14H,3,5-6,8H2,1H3/t11-,13-,14+/m0/s1
InChIKeyWDZJGQFECNRUME-FPMFFAJLSA-N
MW313.36 g/mol
LogP1.63
Rot. Bonds3

About (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

(2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 97392581) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID97392581
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCOc1cc(N2CC[C@@H]3O[C@@H](c4ccncn4)C[C@H]3C2)ncn1
InChIInChI=1S/C16H19N5O2/c1-22-16-7-15(19-10-20-16)21-5-3-13-11(8-21)6-14(23-13)12-2-4-17-9-18-12/h2,4,7,9-11,13-14H,3,5-6,8H2,1H3/t11-,13-,14+/m0/s1
InChIKeyWDZJGQFECNRUME-FPMFFAJLSA-N
XLogP1.63
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 97392581) is (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is COc1cc(N2CC[C@@H]3O[C@@H](c4ccncn4)C[C@H]3C2)ncn1.
What is the InChIKey of (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is WDZJGQFECNRUME-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-22-16-7-15(19-10-20-16)21-5-3-13-11(8-21)6-14(23-13)12-2-4-17-9-18-12/h2,4,7,9-11,13-14H,3,5-6,8H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 313.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 97392581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).