(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H22N6O — CID 97386253

IUPAC(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1ccnc1CN1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C16H22N6O/c1-20-3-2-19-16(20)11-21-4-5-22-10-14(6-13(22)9-21)23-15-7-17-12-18-8-15/h2-3,7-8,12-14H,4-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyAANXQKVTRFJWST-UONOGXRCSA-N
MW314.39 g/mol
LogP0.55
Rot. Bonds4

About (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97386253) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97386253
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1ccnc1CN1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C16H22N6O/c1-20-3-2-19-16(20)11-21-4-5-22-10-14(6-13(22)9-21)23-15-7-17-12-18-8-15/h2-3,7-8,12-14H,4-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyAANXQKVTRFJWST-UONOGXRCSA-N
XLogP0.55
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97386253) is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cn1ccnc1CN1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AANXQKVTRFJWST-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N6O/c1-20-3-2-19-16(20)11-21-4-5-22-10-14(6-13(22)9-21)23-15-7-17-12-18-8-15/h2-3,7-8,12-14H,4-6,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 314.39 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97386253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).