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

C14H19N3OS — CID 106478387

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CN3CCCC3CO2)n1
InChIInChI=1S/C14H19N3OS/c19-13-6-11(9-3-4-9)15-14(16-13)12-7-17-5-1-2-10(17)8-18-12/h6,9-10,12H,1-5,7-8H2,(H,15,16,19)
InChIKeyZGHYCACDYWTQQN-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.55
Rot. Bonds2

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106478387) 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)-6-cyclopropyl-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-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106478387
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)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CN3CCCC3CO2)n1
InChIInChI=1S/C14H19N3OS/c19-13-6-11(9-3-4-9)15-14(16-13)12-7-17-5-1-2-10(17)8-18-12/h6,9-10,12H,1-5,7-8H2,(H,15,16,19)
InChIKeyZGHYCACDYWTQQN-UHFFFAOYSA-N
XLogP2.55
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.55
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-cyclopropyl-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-(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-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-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
6-cyclopropyl-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106478580
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478650

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-cyclopropyl-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-cyclopropyl-1H-pyrimidine-4-thione (CID 106478387) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(C2CN3CCCC3CO2)n1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is ZGHYCACDYWTQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c19-13-6-11(9-3-4-9)15-14(16-13)12-7-17-5-1-2-10(17)8-18-12/h6,9-10,12H,1-5,7-8H2,(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)-6-cyclopropyl-1H-pyrimidine-4-thione?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 277.39 g/mol, XLogP of 2.55, 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-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).