(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C14H20N4O2 — CID 98895494

IUPAC(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cnc(C)nc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H20N4O2/c1-9-16-5-10(6-17-9)7-18-8-11(14(19)15-2)13-12(18)3-4-20-13/h5-6,11-13H,3-4,7-8H2,1-2H3,(H,15,19)/t11-,12+,13+/m0/s1
InChIKeyOSJSRIFRZRVWRO-YNEHKIRRSA-N
MW276.34 g/mol
LogP0.12
Rot. Bonds3

About (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98895494) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98895494
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cnc(C)nc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H20N4O2/c1-9-16-5-10(6-17-9)7-18-8-11(14(19)15-2)13-12(18)3-4-20-13/h5-6,11-13H,3-4,7-8H2,1-2H3,(H,15,19)/t11-,12+,13+/m0/s1
InChIKeyOSJSRIFRZRVWRO-YNEHKIRRSA-N
XLogP0.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98895494) is (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is CNC(=O)[C@H]1CN(Cc2cnc(C)nc2)[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is OSJSRIFRZRVWRO-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9-16-5-10(6-17-9)7-18-8-11(14(19)15-2)13-12(18)3-4-20-13/h5-6,11-13H,3-4,7-8H2,1-2H3,(H,15,19)/t11-,12+,13+/m0/s1.
What are the key properties of (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-N-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98895494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).