(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C12H15ClN4O — CID 137334336

IUPAC(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1c1ncc(Cl)cn1
InChIInChI=1S/C12H15ClN4O/c1-8-11(18)16-4-2-3-10(16)7-17(8)12-14-5-9(13)6-15-12/h5-6,8,10H,2-4,7H2,1H3/t8-,10+/m1/s1
InChIKeyVCXPNNWGCPCITE-SCZZXKLOSA-N
MW266.73 g/mol
LogP1.33
Rot. Bonds1

About (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137334336) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137334336
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@@H]1C(=O)N2CCC[C@H]2CN1c1ncc(Cl)cn1
InChIInChI=1S/C12H15ClN4O/c1-8-11(18)16-4-2-3-10(16)7-17(8)12-14-5-9(13)6-15-12/h5-6,8,10H,2-4,7H2,1H3/t8-,10+/m1/s1
InChIKeyVCXPNNWGCPCITE-SCZZXKLOSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137334336) is (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@@H]1C(=O)N2CCC[C@H]2CN1c1ncc(Cl)cn1.
What is the InChIKey of (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is VCXPNNWGCPCITE-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-8-11(18)16-4-2-3-10(16)7-17(8)12-14-5-9(13)6-15-12/h5-6,8,10H,2-4,7H2,1H3/t8-,10+/m1/s1.
What are the key properties of (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 266.73 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137334336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).