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

C15H22N4O3 — CID 97364994

IUPAC(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@@H]12
InChIInChI=1S/C15H22N4O3/c1-21-8-6-16-14(20)12-9-19(15-17-4-2-5-18-15)10-13-11(12)3-7-22-13/h2,4-5,11-13H,3,6-10H2,1H3,(H,16,20)/t11-,12-,13+/m0/s1
InChIKeyXTJNLLNEAPXWFL-RWMBFGLXSA-N
MW306.37 g/mol
LogP0.08
Rot. Bonds5

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

(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (PubChem CID 97364994) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
PubChem CID97364994
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@@H]12
InChIInChI=1S/C15H22N4O3/c1-21-8-6-16-14(20)12-9-19(15-17-4-2-5-18-15)10-13-11(12)3-7-22-13/h2,4-5,11-13H,3,6-10H2,1H3,(H,16,20)/t11-,12-,13+/m0/s1
InChIKeyXTJNLLNEAPXWFL-RWMBFGLXSA-N
XLogP0.08
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (CID 97364994) is (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is COCCNC(=O)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The InChIKey is XTJNLLNEAPXWFL-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-21-8-6-16-14(20)12-9-19(15-17-4-2-5-18-15)10-13-11(12)3-7-22-13/h2,4-5,11-13H,3,6-10H2,1H3,(H,16,20)/t11-,12-,13+/m0/s1.
What are the key properties of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 97364994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).