3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide

C13H19FN6O3 — CID 90382400

IUPAC3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide
SMILESCOc1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1
InChIInChI=1S/C13H19FN6O3/c1-23-9-2-3-16-6-8(9)19-13(21)10(11(15)20-22)12-17-4-7(14)5-18-12/h2-3,6-7,10-12,17-18H,4-5,15H2,1H3,(H,19,21)
InChIKeyUPPIIHQHERXWDT-UHFFFAOYSA-N
MW326.33 g/mol
LogP-0.45
Rot. Bonds6

About 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide (PubChem CID 90382400) has the molecular formula C13H19FN6O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide
PubChem CID90382400
Molecular FormulaC13H19FN6O3
Molecular Weight326.33 g/mol
Exact Mass326.15
IUPAC Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide
SMILESCOc1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1
InChIInChI=1S/C13H19FN6O3/c1-23-9-2-3-16-6-8(9)19-13(21)10(11(15)20-22)12-17-4-7(14)5-18-12/h2-3,6-7,10-12,17-18H,4-5,15H2,1H3,(H,19,21)
InChIKeyUPPIIHQHERXWDT-UHFFFAOYSA-N
XLogP-0.45
TPSA130.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide (CID 90382400) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide is COc1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1.
What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide?
The InChIKey is UPPIIHQHERXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN6O3/c1-23-9-2-3-16-6-8(9)19-13(21)10(11(15)20-22)12-17-4-7(14)5-18-12/h2-3,6-7,10-12,17-18H,4-5,15H2,1H3,(H,19,21).
What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide has a molecular weight of 326.33 g/mol, XLogP of -0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(4-methoxy-3-pyridinyl)-3-nitrosopropanamide is sourced from PubChem (CID 90382400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).