(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C13H18N4O2 — CID 97461723

IUPAC(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1
InChIInChI=1S/C13H18N4O2/c1-14-12(18)11-4-3-9-10(19-11)5-8-17(9)13-15-6-2-7-16-13/h2,6-7,9-11H,3-5,8H2,1H3,(H,14,18)/t9-,10-,11-/m1/s1
InChIKeyIFUOEUMAXLETQV-GMTAPVOTSA-N
MW262.31 g/mol
LogP0.35
Rot. Bonds2

About (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461723) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461723
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1
InChIInChI=1S/C13H18N4O2/c1-14-12(18)11-4-3-9-10(19-11)5-8-17(9)13-15-6-2-7-16-13/h2,6-7,9-11H,3-5,8H2,1H3,(H,14,18)/t9-,10-,11-/m1/s1
InChIKeyIFUOEUMAXLETQV-GMTAPVOTSA-N
XLogP0.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461723) is (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.
What is the InChIKey of (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is IFUOEUMAXLETQV-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-14-12(18)11-4-3-9-10(19-11)5-8-17(9)13-15-6-2-7-16-13/h2,6-7,9-11H,3-5,8H2,1H3,(H,14,18)/t9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).