2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C14H19N3OS — CID 106477378

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCCC3CO2)[nH]c2c1CCC2
InChIInChI=1S/C14H19N3OS/c19-14-10-4-1-5-11(10)15-13(16-14)12-7-17-6-2-3-9(17)8-18-12/h9,12H,1-8H2,(H,15,16,19)
InChIKeyLDQIUTLLTGAEBY-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.16
Rot. Bonds1

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477378) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477378
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CN3CCCC3CO2)[nH]c2c1CCC2
InChIInChI=1S/C14H19N3OS/c19-14-10-4-1-5-11(10)15-13(16-14)12-7-17-6-2-3-9(17)8-18-12/h9,12H,1-8H2,(H,15,16,19)
InChIKeyLDQIUTLLTGAEBY-UHFFFAOYSA-N
XLogP2.16
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione with MolForge

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475094
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475349
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106475857
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476634
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476873
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477130
2-(4-Propylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477339
2-(4-Methylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477488
2-(4-Ethylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477537
2-(Oxolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477562
2-(4-Propan-2-ylmorpholin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477575
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477885

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477378) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(C2CN3CCCC3CO2)[nH]c2c1CCC2.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is LDQIUTLLTGAEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c19-14-10-4-1-5-11(10)15-13(16-14)12-7-17-6-2-3-9(17)8-18-12/h9,12H,1-8H2,(H,15,16,19).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 277.39 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).