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

C16H22N6O — CID 131648153

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1cc(CN2CCN3CC(Oc4cncnc4)CC3C2)cn1
InChIInChI=1S/C16H22N6O/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16/h5-8,12,14-15H,2-4,9-11H2,1H3
InChIKeyBDOKEOIAYFGAGM-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.55
Rot. Bonds4

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

2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 131648153) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID131648153
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1cc(CN2CCN3CC(Oc4cncnc4)CC3C2)cn1
InChIInChI=1S/C16H22N6O/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16/h5-8,12,14-15H,2-4,9-11H2,1H3
InChIKeyBDOKEOIAYFGAGM-UHFFFAOYSA-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 2-[(1-methylpyrazol-4-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 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 131648153) is 2-[(1-methylpyrazol-4-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 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cn1cc(CN2CCN3CC(Oc4cncnc4)CC3C2)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is BDOKEOIAYFGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16/h5-8,12,14-15H,2-4,9-11H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[(1-methylpyrazol-4-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 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 131648153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).