N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine

C13H16FN5O — CID 137338529

IUPACN'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine
SMILESCOc1nc(NCCCNc2cccnc2)ncc1F
InChIInChI=1S/C13H16FN5O/c1-20-12-11(14)9-18-13(19-12)17-7-3-6-16-10-4-2-5-15-8-10/h2,4-5,8-9,16H,3,6-7H2,1H3,(H,17,18,19)
InChIKeyGACBAAFEJNPBJA-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.93
Rot. Bonds7

About N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine

N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine (PubChem CID 137338529) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine
PubChem CID137338529
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC NameN'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine
SMILESCOc1nc(NCCCNc2cccnc2)ncc1F
InChIInChI=1S/C13H16FN5O/c1-20-12-11(14)9-18-13(19-12)17-7-3-6-16-10-4-2-5-15-8-10/h2,4-5,8-9,16H,3,6-7H2,1H3,(H,17,18,19)
InChIKeyGACBAAFEJNPBJA-UHFFFAOYSA-N
XLogP1.93
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine?
The IUPAC name of N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine (CID 137338529) is N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine?
The canonical SMILES for N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine is COc1nc(NCCCNc2cccnc2)ncc1F.
What is the InChIKey of N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine?
The InChIKey is GACBAAFEJNPBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-20-12-11(14)9-18-13(19-12)17-7-3-6-16-10-4-2-5-15-8-10/h2,4-5,8-9,16H,3,6-7H2,1H3,(H,17,18,19).
What are the key properties of N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine?
N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine has a molecular weight of 277.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-methoxypyrimidin-2-yl)-N-pyridin-3-ylpropane-1,3-diamine is sourced from PubChem (CID 137338529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).