N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine

C14H21FN4O — CID 103880031

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(NCC2CN3CCCC3CO2)c1F
InChIInChI=1S/C14H21FN4O/c1-2-12-13(15)14(18-9-17-12)16-6-11-7-19-5-3-4-10(19)8-20-11/h9-11H,2-8H2,1H3,(H,16,17,18)
InChIKeyNIAAEOVJXYZTND-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.45
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine (PubChem CID 103880031) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine
PubChem CID103880031
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(NCC2CN3CCCC3CO2)c1F
InChIInChI=1S/C14H21FN4O/c1-2-12-13(15)14(18-9-17-12)16-6-11-7-19-5-3-4-10(19)8-20-11/h9-11H,2-8H2,1H3,(H,16,17,18)
InChIKeyNIAAEOVJXYZTND-UHFFFAOYSA-N
XLogP1.45
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine (CID 103880031) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine is CCc1ncnc(NCC2CN3CCCC3CO2)c1F.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine?
The InChIKey is NIAAEOVJXYZTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c1-2-12-13(15)14(18-9-17-12)16-6-11-7-19-5-3-4-10(19)8-20-11/h9-11H,2-8H2,1H3,(H,16,17,18).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine has a molecular weight of 280.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethyl-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 103880031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).