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

C17H20N4O3 — CID 97366546

IUPAC(2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@H]2O1
InChIInChI=1S/C17H20N4O3/c22-16(20-10-13-3-1-8-23-13)14-9-12-4-7-21(11-15(12)24-14)17-18-5-2-6-19-17/h1-3,5-6,8,12,14-15H,4,7,9-11H2,(H,20,22)/t12-,14+,15+/m0/s1
InChIKeyXXELQVMRZGJJRY-NWANDNLSSA-N
MW328.37 g/mol
LogP1.37
Rot. Bonds4

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

(2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 97366546) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID97366546
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@H]2O1
InChIInChI=1S/C17H20N4O3/c22-16(20-10-13-3-1-8-23-13)14-9-12-4-7-21(11-15(12)24-14)17-18-5-2-6-19-17/h1-3,5-6,8,12,14-15H,4,7,9-11H2,(H,20,22)/t12-,14+,15+/m0/s1
InChIKeyXXELQVMRZGJJRY-NWANDNLSSA-N
XLogP1.37
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 97366546) is (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccco1)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@H]2O1.
What is the InChIKey of (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is XXELQVMRZGJJRY-NWANDNLSSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-16(20-10-13-3-1-8-23-13)14-9-12-4-7-21(11-15(12)24-14)17-18-5-2-6-19-17/h1-3,5-6,8,12,14-15H,4,7,9-11H2,(H,20,22)/t12-,14+,15+/m0/s1.
What are the key properties of (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 97366546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).