2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile

C14H13FN4O — CID 80883299

IUPAC2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1nccc(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C14H13FN4O/c1-2-6-17-14-18-7-5-13(19-14)20-11-4-3-10(9-16)12(15)8-11/h3-5,7-8H,2,6H2,1H3,(H,17,18,19)
InChIKeyVBWBDMCRRCHMNB-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.10
Rot. Bonds5

About 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile

2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 80883299) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID80883299
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1nccc(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C14H13FN4O/c1-2-6-17-14-18-7-5-13(19-14)20-11-4-3-10(9-16)12(15)8-11/h3-5,7-8H,2,6H2,1H3,(H,17,18,19)
InChIKeyVBWBDMCRRCHMNB-UHFFFAOYSA-N
XLogP3.10
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile (CID 80883299) is 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile is CCCNc1nccc(Oc2ccc(C#N)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is VBWBDMCRRCHMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-6-17-14-18-7-5-13(19-14)20-11-4-3-10(9-16)12(15)8-11/h3-5,7-8H,2,6H2,1H3,(H,17,18,19).
What are the key properties of 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 80883299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).