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

C13H19ClN4O2 — CID 80757942

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C13H19ClN4O2/c1-19-13-16-6-11(14)12(17-13)15-5-10-7-18-4-2-3-9(18)8-20-10/h6,9-10H,2-5,7-8H2,1H3,(H,15,16,17)
InChIKeyRKUJDXJZXATZHY-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.41
Rot. Bonds4

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine (PubChem CID 80757942) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine
PubChem CID80757942
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C13H19ClN4O2/c1-19-13-16-6-11(14)12(17-13)15-5-10-7-18-4-2-3-9(18)8-20-10/h6,9-10H,2-5,7-8H2,1H3,(H,15,16,17)
InChIKeyRKUJDXJZXATZHY-UHFFFAOYSA-N
XLogP1.41
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine with MolForge

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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)-5-chloro-2-methoxypyrimidin-4-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine (CID 80757942) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-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)-5-chloro-2-methoxypyrimidin-4-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine is COc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine?
The InChIKey is RKUJDXJZXATZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-19-13-16-6-11(14)12(17-13)15-5-10-7-18-4-2-3-9(18)8-20-10/h6,9-10H,2-5,7-8H2,1H3,(H,15,16,17).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine has a molecular weight of 298.77 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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)-5-chloro-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 80757942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).