4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C16H17ClFN5O — CID 137291646

IUPAC4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CCC[C@H]3C2)c1Cl
InChIInChI=1S/C16H17ClFN5O/c17-13-15(23-7-6-22-5-1-2-11(22)9-23)20-14(21-16(13)24)10-3-4-19-12(18)8-10/h3-4,8,11H,1-2,5-7,9H2,(H,20,21,24)/t11-/m0/s1
InChIKeyOGXMBSFQFLGXJS-NSHDSACASA-N
MW349.80 g/mol
LogP1.91
Rot. Bonds2

About 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291646) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291646
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CCC[C@H]3C2)c1Cl
InChIInChI=1S/C16H17ClFN5O/c17-13-15(23-7-6-22-5-1-2-11(22)9-23)20-14(21-16(13)24)10-3-4-19-12(18)8-10/h3-4,8,11H,1-2,5-7,9H2,(H,20,21,24)/t11-/m0/s1
InChIKeyOGXMBSFQFLGXJS-NSHDSACASA-N
XLogP1.91
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291646) is 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CCC[C@H]3C2)c1Cl.
What is the InChIKey of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is OGXMBSFQFLGXJS-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClFN5O/c17-13-15(23-7-6-22-5-1-2-11(22)9-23)20-14(21-16(13)24)10-3-4-19-12(18)8-10/h3-4,8,11H,1-2,5-7,9H2,(H,20,21,24)/t11-/m0/s1.
What are the key properties of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 349.80 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).