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

C14H21N3OS — CID 106475349

IUPAC2-(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
SMILESCC(C)c1cc(=S)nc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C14H21N3OS/c1-9(2)11-6-13(19)16-14(15-11)12-7-17-5-3-4-10(17)8-18-12/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,15,16,19)
InChIKeyGWFJTFNBCAHBQT-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.80
Rot. Bonds2

About 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

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 (PubChem CID 106475349) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID106475349
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-(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
SMILESCC(C)c1cc(=S)nc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C14H21N3OS/c1-9(2)11-6-13(19)16-14(15-11)12-7-17-5-3-4-10(17)8-18-12/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,15,16,19)
InChIKeyGWFJTFNBCAHBQT-UHFFFAOYSA-N
XLogP2.80
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.80
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)-6-propan-2-yl-1H-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-(oxolan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475529
6-propan-2-yl-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106475541
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475610
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-(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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477633
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478133

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)-6-propan-2-yl-1H-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)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475349) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(=S)nc(C2CN3CCCC3CO2)[nH]1.
What is the InChIKey of 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?
The InChIKey is GWFJTFNBCAHBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9(2)11-6-13(19)16-14(15-11)12-7-17-5-3-4-10(17)8-18-12/h6,9-10,12H,3-5,7-8H2,1-2H3,(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)-6-propan-2-yl-1H-pyrimidine-4-thione?
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 has a molecular weight of 279.41 g/mol, XLogP of 2.80, 2 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)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).