(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C17H22N4O2S — CID 97386627

IUPAC(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCCc1cnc(N2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)nc1
InChIInChI=1S/C17H22N4O2S/c1-3-12-4-18-17(19-5-12)21-6-16(14-8-22-9-15(14)21)23-7-13-10-24-11(2)20-13/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyYXDCAGRUYQZWTO-XHSDSOJGSA-N
MW346.46 g/mol
LogP2.22
Rot. Bonds5

About (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 97386627) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID97386627
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCCc1cnc(N2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)nc1
InChIInChI=1S/C17H22N4O2S/c1-3-12-4-18-17(19-5-12)21-6-16(14-8-22-9-15(14)21)23-7-13-10-24-11(2)20-13/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyYXDCAGRUYQZWTO-XHSDSOJGSA-N
XLogP2.22
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 97386627) is (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is CCc1cnc(N2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)nc1.
What is the InChIKey of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is YXDCAGRUYQZWTO-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-12-4-18-17(19-5-12)21-6-16(14-8-22-9-15(14)21)23-7-13-10-24-11(2)20-13/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 346.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 97386627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).