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

C12H16ClFN4O — CID 79072345

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1CN2CCCC2CO1
InChIInChI=1S/C12H16ClFN4O/c13-12-16-5-10(14)11(17-12)15-4-9-6-18-3-1-2-8(18)7-19-9/h5,8-9H,1-4,6-7H2,(H,15,16,17)
InChIKeyPENVXQFPPAWOPM-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.54
Rot. Bonds3

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 79072345) has the molecular formula C12H16ClFN4O and a molecular weight of 286.74 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-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)-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID79072345
Molecular FormulaC12H16ClFN4O
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1CN2CCCC2CO1
InChIInChI=1S/C12H16ClFN4O/c13-12-16-5-10(14)11(17-12)15-4-9-6-18-3-1-2-8(18)7-19-9/h5,8-9H,1-4,6-7H2,(H,15,16,17)
InChIKeyPENVXQFPPAWOPM-UHFFFAOYSA-N
XLogP1.54
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-5-fluoropyrimidin-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)-2-chloro-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)-2-chloro-5-fluoropyrimidin-4-amine (CID 79072345) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-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)-2-chloro-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)-2-chloro-5-fluoropyrimidin-4-amine is Fc1cnc(Cl)nc1NCC1CN2CCCC2CO1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is PENVXQFPPAWOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4O/c13-12-16-5-10(14)11(17-12)15-4-9-6-18-3-1-2-8(18)7-19-9/h5,8-9H,1-4,6-7H2,(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)-2-chloro-5-fluoropyrimidin-4-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 286.74 g/mol, XLogP of 1.54, 3 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)-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 79072345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).