3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile

C14H13FN4O — CID 107662559

IUPAC3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile
SMILESCCNc1ncc(F)c(Oc2cc(C#N)ccc2C)n1
InChIInChI=1S/C14H13FN4O/c1-3-17-14-18-8-11(15)13(19-14)20-12-6-10(7-16)5-4-9(12)2/h4-6,8H,3H2,1-2H3,(H,17,18,19)
InChIKeyUCCFMNNDROSQDM-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.02
Rot. Bonds4

About 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile

3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile (PubChem CID 107662559) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile
PubChem CID107662559
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile
SMILESCCNc1ncc(F)c(Oc2cc(C#N)ccc2C)n1
InChIInChI=1S/C14H13FN4O/c1-3-17-14-18-8-11(15)13(19-14)20-12-6-10(7-16)5-4-9(12)2/h4-6,8H,3H2,1-2H3,(H,17,18,19)
InChIKeyUCCFMNNDROSQDM-UHFFFAOYSA-N
XLogP3.02
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile
CID 107662517
3-(2-hydrazinyl-5-methylpyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107662868
N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
CID 80878989
4-(5-fluoro-2-methylphenoxy)-5-methyl-N-propylpyrimidin-2-amine
CID 102989227
3-[[5-(ethylamino)pyrazin-2-yl]methoxy]-4-methylbenzonitrile
CID 107660576
4-(2,3-dimethylphenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80864481
5-fluoro-4-(4-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 80870299
N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875908
5-chloro-N-ethyl-4-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-2-amine
CID 80874170
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 80917818
3-(6-amino-2-propylpyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107662566

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile?
The IUPAC name of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile (CID 107662559) is 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile is CCNc1ncc(F)c(Oc2cc(C#N)ccc2C)n1.
What is the InChIKey of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile?
The InChIKey is UCCFMNNDROSQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-3-17-14-18-8-11(15)13(19-14)20-12-6-10(7-16)5-4-9(12)2/h4-6,8H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile?
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile is sourced from PubChem (CID 107662559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).