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

C18H21N5O2 — CID 97458390

IUPAC[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cn1
InChIInChI=1S/C18H21N5O2/c1-13-2-3-14(7-21-13)18(24)23-5-4-22-11-16(6-15(22)10-23)25-17-8-19-12-20-9-17/h2-3,7-9,12,15-16H,4-6,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyUXABBCKLGXRHBZ-JKSUJKDBSA-N
MW339.40 g/mol
LogP1.16
Rot. Bonds3

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

[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 97458390) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID97458390
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cn1
InChIInChI=1S/C18H21N5O2/c1-13-2-3-14(7-21-13)18(24)23-5-4-22-11-16(6-15(22)10-23)25-17-8-19-12-20-9-17/h2-3,7-9,12,15-16H,4-6,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyUXABBCKLGXRHBZ-JKSUJKDBSA-N
XLogP1.16
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone (CID 97458390) is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cn1.
What is the InChIKey of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is UXABBCKLGXRHBZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-2-3-14(7-21-13)18(24)23-5-4-22-11-16(6-15(22)10-23)25-17-8-19-12-20-9-17/h2-3,7-9,12,15-16H,4-6,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 339.40 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97458390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).