(3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C17H19ClN4O2 — CID 124817035

IUPAC(3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(OC[C@@H]2CO[C@H]3CN(c4ncc(Cl)cn4)C[C@@H]23)cn1
InChIInChI=1S/C17H19ClN4O2/c1-11-2-3-14(6-19-11)23-9-12-10-24-16-8-22(7-15(12)16)17-20-4-13(18)5-21-17/h2-6,12,15-16H,7-10H2,1H3/t12-,15+,16+/m1/s1
InChIKeyVBQFUFQTXLKCRY-KCXAZCMYSA-N
MW346.82 g/mol
LogP2.36
Rot. Bonds4

About (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 124817035) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID124817035
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name(3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(OC[C@@H]2CO[C@H]3CN(c4ncc(Cl)cn4)C[C@@H]23)cn1
InChIInChI=1S/C17H19ClN4O2/c1-11-2-3-14(6-19-11)23-9-12-10-24-16-8-22(7-15(12)16)17-20-4-13(18)5-21-17/h2-6,12,15-16H,7-10H2,1H3/t12-,15+,16+/m1/s1
InChIKeyVBQFUFQTXLKCRY-KCXAZCMYSA-N
XLogP2.36
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 124817035) is (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1ccc(OC[C@@H]2CO[C@H]3CN(c4ncc(Cl)cn4)C[C@@H]23)cn1.
What is the InChIKey of (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is VBQFUFQTXLKCRY-KCXAZCMYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11-2-3-14(6-19-11)23-9-12-10-24-16-8-22(7-15(12)16)17-20-4-13(18)5-21-17/h2-6,12,15-16H,7-10H2,1H3/t12-,15+,16+/m1/s1.
What are the key properties of (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 346.82 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 124817035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).