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

C18H22N4O — CID 98777104

IUPAC(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C18H22N4O/c1-2-5-15(6-3-1)14-23-17-11-16-12-22(10-9-21(16)13-17)18-19-7-4-8-20-18/h1-8,16-17H,9-14H2/t16-,17+/m0/s1
InChIKeyHVYSMBSNGDTLNB-DLBZAZTESA-N
MW310.40 g/mol
LogP1.96
Rot. Bonds4

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

(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 98777104) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID98777104
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C18H22N4O/c1-2-5-15(6-3-1)14-23-17-11-16-12-22(10-9-21(16)13-17)18-19-7-4-8-20-18/h1-8,16-17H,9-14H2/t16-,17+/m0/s1
InChIKeyHVYSMBSNGDTLNB-DLBZAZTESA-N
XLogP1.96
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 98777104) is (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)cc1.
What is the InChIKey of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is HVYSMBSNGDTLNB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-5-15(6-3-1)14-23-17-11-16-12-22(10-9-21(16)13-17)18-19-7-4-8-20-18/h1-8,16-17H,9-14H2/t16-,17+/m0/s1.
What are the key properties of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 310.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 98777104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).