2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide

C16H16N4O2 — CID 140839818

IUPAC2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide
SMILESCCC(C(N)=O)c1cnc(Oc2ccc(C#N)cc2C)nc1
InChIInChI=1S/C16H16N4O2/c1-3-13(15(18)21)12-8-19-16(20-9-12)22-14-5-4-11(7-17)6-10(14)2/h4-6,8-9,13H,3H2,1-2H3,(H2,18,21)
InChIKeyRJMLVPFRITVSRX-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.43
Rot. Bonds5

About 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide

2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide (PubChem CID 140839818) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide.

Molecular Properties

Compound Name2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide
PubChem CID140839818
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide
SMILESCCC(C(N)=O)c1cnc(Oc2ccc(C#N)cc2C)nc1
InChIInChI=1S/C16H16N4O2/c1-3-13(15(18)21)12-8-19-16(20-9-12)22-14-5-4-11(7-17)6-10(14)2/h4-6,8-9,13H,3H2,1-2H3,(H2,18,21)
InChIKeyRJMLVPFRITVSRX-UHFFFAOYSA-N
XLogP2.43
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyano-2-methylphenyl)butanamide
CID 91162767
4-[5-(4-ethyl-2,5-dioxoimidazolidin-1-yl)pyrimidin-2-yl]oxy-3-methylbenzonitrile
CID 75987264
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile
CID 107659015
[(2R)-1-[[2-(4-cyano-2-ethylphenoxy)pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 118914009
N-[2-(2-tert-butyl-4-cyanophenoxy)pyrimidin-5-yl]-2-ethyl-3,3-dimethylbutanamide
CID 123620842
4-(2-ethylphenoxy)-3-methylbenzonitrile
CID 63513090
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 170556634
4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid
CID 171071809
4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide?
The IUPAC name of 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide (CID 140839818) is 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide.
What is the SMILES notation for 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide?
The canonical SMILES for 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide is CCC(C(N)=O)c1cnc(Oc2ccc(C#N)cc2C)nc1.
What is the InChIKey of 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide?
The InChIKey is RJMLVPFRITVSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-13(15(18)21)12-8-19-16(20-9-12)22-14-5-4-11(7-17)6-10(14)2/h4-6,8-9,13H,3H2,1-2H3,(H2,18,21).
What are the key properties of 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide?
2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide has a molecular weight of 296.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide is sourced from PubChem (CID 140839818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).